methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate

C12H12N4O2S — CID 3004182

IUPACmethyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate
SMILESCOC(=O)C(=NNC(N)=S)C(C#N)c1ccccc1
InChIInChI=1S/C12H12N4O2S/c1-18-11(17)10(15-16-12(14)19)9(7-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H3,14,16,19)
InChIKeyKUZWBYBFQIVBHR-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.66
Rot. Bonds4

About methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate

methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate (PubChem CID 3004182) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate
PubChem CID3004182
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate
SMILESCOC(=O)C(=NNC(N)=S)C(C#N)c1ccccc1
InChIInChI=1S/C12H12N4O2S/c1-18-11(17)10(15-16-12(14)19)9(7-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H3,14,16,19)
InChIKeyKUZWBYBFQIVBHR-UHFFFAOYSA-N
XLogP0.66
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate
CID 5388357
(2Z,3S)-2-(carbamothioylhydrazinylidene)-3-cyano-N-(2,5-dimethylphenyl)-3-phenylpropanamide
CID 98554609
[(E)-1,1-diphenylpropan-2-ylideneamino]thiourea
CID 54785271
(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile
CID 136716145
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-cyano-N-[(2-methylpropan-2-yl)oxy]-2-phenylacetamide
CID 107857017
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate
CID 3004280
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
CID 3130014
methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate
CID 62877206
2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096

Frequently Asked Questions

What is the IUPAC name of methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate?
The IUPAC name of methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate (CID 3004182) is methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate?
The canonical SMILES for methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate is COC(=O)C(=NNC(N)=S)C(C#N)c1ccccc1.
What is the InChIKey of methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate?
The InChIKey is KUZWBYBFQIVBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-18-11(17)10(15-16-12(14)19)9(7-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H3,14,16,19).
What are the key properties of methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate?
methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate has a molecular weight of 276.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate is sourced from PubChem (CID 3004182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).