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Chemical ID: 4624657
Chemical ID:
4624657
Name [?]:
None
SMILES [?]:
CCSc1[nH]c(=O)c2c3c(sc2n1)CCCC3
InChi [?]:
InChI=1/C12H14N2OS2/c1-2-16-12-13-10(15)9-7-5-3-4-6-8(7)17-11(9)14-12/h2-6H2,1H3,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,9,10,8,6,12,4,5,13,7,3,11/rA:17nCCSCNCOCCCSCNCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d8s11;d4s12;s10;s14;s15;s9s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2OS2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63352 |
Area: | 430.573 |
Solvation: | -1.13082 |
Coulombic: | -28.5932 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 266.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.53 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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