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Chemical ID: 4208534
Chemical ID:
4208534
Name [?]:
1-(3-methoxyphenyl)-3-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)NCc2cccnc2
InChi [?]:
InChI=1/C14H15N3OS/c1-18-13-6-2-5-12(8-13)17-14(19)16-10-11-4-3-7-15-9-11/h2-9H,10H2,1H3,(H2,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,5,16,15,6,4,17,8,19,13,14,7,3,10,18,12,9,2,11/rA:19nCOCCCCCCNCSNCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63579 |
Area: | 473.831 |
Solvation: | -3.20998 |
Coulombic: | -36.5386 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 273.355 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.06 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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