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Chemical ID: 6829725

Cc1cc(cc(c1)NC(=S)N(Cc2cccnc2)Cc3ccccc3Cl)C

Chemical ID:

6829725

Name [?]:

1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-1-(3-pyridylmethyl)thiourea

SMILES [?]:

Cc1cc(cc(c1)NC(=S)N(Cc2cccnc2)Cc3ccccc3Cl)C

InChi [?]:

InChI=1/C22H22ClN3S/c1-16-10-17(2)12-20(11-16)25-22(27)26(14-18-6-5-9-24-13-18)15-19-7-3-4-8-21(19)23/h3-13H,14-15H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,27,22,23,15,14,21,24,16,3,7,5,18,12,19,2,4,13,20,6,25,9,26,17,8,11,10/E:(1,2)(11,12)(16,17)/rA:27nCCCCCCCNCSNCCCCCNCCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s22;d23;d20s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃S
All Atoms:	49
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0089
Area:	612.822
Solvation:	-2.31168
Coulombic:	-27.1653

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	395.949
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.92
LogP (Chemaxon):	6.02

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

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Chemical Mix	Source	External ID	Descriptor	Value