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Chemical ID: 6317031

Cc1c(cccc1NC(=S)N(Cc2ccc(c(c2OC)OC)OC)C3CCCC3)C(C)C

Chemical ID:

6317031

Name [?]:

1-cyclopentyl-3-(3-isopropyl-2-methyl-phenyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea

SMILES [?]:

Cc1c(cccc1NC(=S)N(Cc2ccc(c(c2OC)OC)OC)C3CCCC3)C(C)C

InChi [?]:

InChI=1/C26H36N2O3S/c1-17(2)21-12-9-13-22(18(21)3)27-26(32)28(20-10-7-8-11-20)16-19-14-15-23(29-4)25(31-6)24(19)30-5/h9,12-15,17,20H,7-8,10-11,16H2,1-6H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:31,32,1,24,20,22,27,28,5,26,29,4,6,14,15,12,30,2,13,25,3,7,16,18,17,9,8,11,23,19,21,10/E:(1,2)(7,8)(10,11)/rA:32nCCCCCCCNCSNCCCCCCCOCOCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s17;s21;s16;s23;s11;s25;s26;s27;s25s28;s3;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆N₂O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5366
Area:	646.068
Solvation:	-4.61513
Coulombic:	-44.6677

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.642
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.2
LogP (Chemaxon):	5.55

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