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Chemical ID: 5337152
Chemical ID:
5337152
Name [?]:
3-(3,5-dimethylpyrazol-1-yl)propanethioamide
SMILES [?]:
Cc1cc(n(n1)CCC(=S)N)C
InChi [?]:
InChI=1/C8H13N3S/c1-6-5-7(2)11(10-6)4-3-8(9)12/h5H,3-4H2,1-2H3,(H2,9,12)
InChi Info:
AuxInfo=1/1/N:1,12,8,7,3,2,4,9,11,6,5,10/rA:12nCCCCNNCCCSNC/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s4;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H13N3S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36913 |
Area: | 365.076 |
Solvation: | -1.75778 |
Coulombic: | -19.6699 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 183.275 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 0.36 |
LogP (Chemaxon): | 0.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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