ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6133731

CCCOc1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2CCc3ccc(cc3)OC)C

Chemical ID:

6133731

Name [?]:

2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-thioxo-imidazolidin-4-yl]-N-(4-propoxyphenyl)-acetamide

SMILES [?]:

CCCOc1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2CCc3ccc(cc3)OC)C

InChi [?]:

InChI=1/C24H29N3O4S/c1-4-15-31-20-11-7-18(8-12-20)25-22(28)16-21-23(29)26(2)24(32)27(21)14-13-17-5-9-19(30-3)10-6-17/h5-12,21H,4,13-16H2,1-3H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,32,31,2,25,29,7,9,26,28,6,10,23,22,3,14,24,8,27,5,15,12,16,19,11,18,21,13,17,30,4,20/E:(5,6)(7,8)(9,10)(11,12)/rA:32cCCCOCCCCCCNCOCCCONCSNCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;d19;s15s19;s21;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7389
Area:	721.012
Solvation:	-6.28634
Coulombic:	-58.8398

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.571
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.38
LogP (Chemaxon):	3.67

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value