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Chemical ID: 6312322

COc1ccc(c(c1)OC)CN(C2CCCC2)C(=S)Nc3ccc(c(c3)Cl)OC

Chemical ID:

6312322

Name [?]:

3-(3-chloro-4-methoxy-phenyl)-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]thiourea

SMILES [?]:

COc1ccc(c(c1)OC)CN(C2CCCC2)C(=S)Nc3ccc(c(c3)Cl)OC

InChi [?]:

InChI=1/C22H27ClN2O3S/c1-26-18-10-8-15(21(13-18)28-3)14-25(17-6-4-5-7-17)22(29)24-16-9-11-20(27-2)19(23)12-16/h8-13,17H,4-7,14H2,1-3H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,29,10,15,16,14,17,5,22,4,23,26,8,11,6,21,13,3,25,24,7,18,27,20,12,2,28,9,19/E:(4,5)(6,7)/rA:29nCOCCCCCCOCCNCCCCCCSNCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;s12;s13;s14;s15;s13s16;s12;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s24;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇ClN₂O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8845
Area:	622.643
Solvation:	-4.68154
Coulombic:	-42.3544

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	434.98
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.59
LogP (Chemaxon):	5.05

Name Annotations

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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