Chemical ID: 6316303

COc1cc(ccc1NC(=S)N(Cc2cccnc2)C3CC3)Cl
Chemical ID:
6316303
Name [?]:
3-(4-chloro-2-methoxy-phenyl)-1-cyclopropyl-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1cc(ccc1NC(=S)N(Cc2cccnc2)C3CC3)Cl
InChi [?]:
InChI=1/C17H18ClN3OS/c1-22-16-9-13(18)4-7-15(16)20-17(23)21(14-5-6-14)11-12-3-2-8-19-10-12/h2-4,7-10,14H,5-6,11H2,1H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,16,15,6,21,22,7,17,4,19,13,14,5,20,8,3,10,23,18,9,12,2,11/E:(5,6)/rA:23nCOCCCCCCNCSNCCCCCNCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s20s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H18ClN3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.3538
Area:534.376
Solvation:-3.0056
Coulombic:-32.4739
Bond Count [?]
All:25
Single:18
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:347.863
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.79
LogP (Chemaxon):3.45

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Descriptor Annotations

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