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Chemical ID: 6317220
Chemical ID:
6317220
Name [?]:
1-cyclopropyl-3-(2-isopropyl-3-methyl-phenyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1C(C)C)NC(=S)N(Cc2ccncc2)C3CC3
InChi [?]:
InChI=1/C20H25N3S/c1-14(2)19-15(3)5-4-6-18(19)22-20(24)23(17-7-8-17)13-16-9-11-21-12-10-16/h4-6,9-12,14,17H,7-8,13H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:9,10,1,4,3,5,23,24,17,21,18,20,15,8,2,16,22,6,7,12,19,11,14,13/E:(1,2)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCNCSNCCCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s8;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8979 |
Area: | 513.337 |
Solvation: | -1.93556 |
Coulombic: | -25.5074 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.499 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.89 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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