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Chemical ID: 5690644
Chemical ID:
5690644
Name [?]:
methyl (5-propylsulfanyl-1,3-dihydrobenzoimidazol-2-ylidene)aminoformate
SMILES [?]:
CCCSc1ccc2c(c1)[nH]c(=NC(=O)OC)[nH]2
InChi [?]:
InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,17,2,6,7,3,10,5,8,9,12,14,18,11,13,15,16,4/rA:18nCCCSCCCCCCNCNCOOCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;s8s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3O2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69743 |
Area: | 460.989 |
Solvation: | -1.82729 |
Coulombic: | -52.9482 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 265.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.01 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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