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Chemical ID: 6311996

Cc1ccc(c(c1)OC)NC(=S)N(CCCN2CCOCC2)Cc3ccc(cc3)C(C)C

Chemical ID:

6311996

Name [?]:

1-[(4-isopropylphenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-morpholinopropyl)thiourea

SMILES [?]:

Cc1ccc(c(c1)OC)NC(=S)N(CCCN2CCOCC2)Cc3ccc(cc3)C(C)C

InChi [?]:

InChI=1/C26H37N3O2S/c1-20(2)23-9-7-22(8-10-23)19-29(13-5-12-28-14-16-31-17-15-28)26(32)27-24-11-6-21(3)18-25(24)30-4/h6-11,18,20H,5,12-17,19H2,1-4H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:31,32,1,9,15,3,25,29,26,28,4,16,14,18,22,19,21,7,23,30,2,24,27,5,6,11,10,17,13,8,20,12/E:(1,2)(7,8)(9,10)(14,15)(16,17)/rA:32nCCCCCCCOCNCSNCCCNCCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s17s21;s13;s23;s24;d25;s26;d27;d24s28;s27;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₇N₃O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3721
Area:	725.944
Solvation:	-4.77654
Coulombic:	-42.2835

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.657
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.53
LogP (Chemaxon):	5.2

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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