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Chemical ID: 6317034
Chemical ID:
6317034
Name [?]:
3-(2-chlorophenyl)-1-cyclopropyl-1-(3-pyridylmethyl)thiourea
SMILES [?]:
c1ccc(c(c1)NC(=S)N(Cc2cccnc2)C3CC3)Cl
InChi [?]:
InChI=1/C16H16ClN3S/c17-14-5-1-2-6-15(14)19-16(21)20(13-7-8-13)11-12-4-3-9-18-10-12/h1-6,9-10,13H,7-8,11H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:2,1,14,13,3,6,19,20,15,17,11,12,18,4,5,8,21,16,7,10,9/E:(7,8)/rA:21nCCCCCCNCSNCCCCCNCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;s18s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16ClN3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5037 |
Area: | 490.218 |
Solvation: | -1.75172 |
Coulombic: | -26.1149 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 317.837 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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