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Chemical ID: 5139379
Chemical ID:
5139379
Name [?]:
None
SMILES [?]:
CCn1c(=O)c2c3c(sc2[nH]c1=S)CN(CC3)C
InChi [?]:
InChI=1/C12H15N3OS2/c1-3-15-11(16)9-7-4-5-14(2)6-8(7)18-10(9)13-12(15)17/h3-6H2,1-2H3,(H,13,17)
InChi Info:
AuxInfo=1/1/N:1,18,2,17,16,14,7,8,6,10,4,12,11,15,3,5,13,9/rA:18cCCNCOCCCSCNCSCNCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s3s11;d12;s8;s14;s15;s7s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3OS2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.25359 |
Area: | 432.042 |
Solvation: | -1.54747 |
Coulombic: | -34.4055 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 281.399 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.43 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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