3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide

C13H18N4OS — CID 3004277

IUPAC3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide
SMILESCC(CC(=O)Nc1cccc(C)c1C)=NNC(N)=S
InChIInChI=1S/C13H18N4OS/c1-8-5-4-6-11(10(8)3)15-12(18)7-9(2)16-17-13(14)19/h4-6H,7H2,1-3H3,(H,15,18)(H3,14,17,19)
InChIKeyOXIDOPDFTGMABS-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.84
Rot. Bonds4

About 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide

3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide (PubChem CID 3004277) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide.

Molecular Properties

Compound Name3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide
PubChem CID3004277
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide
SMILESCC(CC(=O)Nc1cccc(C)c1C)=NNC(N)=S
InChIInChI=1S/C13H18N4OS/c1-8-5-4-6-11(10(8)3)15-12(18)7-9(2)16-17-13(14)19/h4-6H,7H2,1-3H3,(H,15,18)(H3,14,17,19)
InChIKeyOXIDOPDFTGMABS-UHFFFAOYSA-N
XLogP1.84
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6281932
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
N-(2,3-dimethylphenyl)-4-oxopentanamide
CID 60636238
(3Z)-N-(3-chloro-2-methylphenyl)-3-(2-methylpropanoylhydrazinylidene)butanamide
CID 7224772
N'-tert-butyl-N-(2,3-dimethylphenyl)propanediamide
CID 108951456
2-[(2-bromoacetyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 55246569
2-[(2,3-dimethylphenyl)carbamoylamino]benzamide
CID 127573496
N-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 2599603
2-(2,3-dimethylanilino)-N-(2,3-dimethylphenyl)-2-sulfanylideneacetamide
CID 3596672

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide?
The IUPAC name of 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide (CID 3004277) is 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide.
What is the SMILES notation for 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide?
The canonical SMILES for 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide is CC(CC(=O)Nc1cccc(C)c1C)=NNC(N)=S.
What is the InChIKey of 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide?
The InChIKey is OXIDOPDFTGMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8-5-4-6-11(10(8)3)15-12(18)7-9(2)16-17-13(14)19/h4-6H,7H2,1-3H3,(H,15,18)(H3,14,17,19).
What are the key properties of 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide?
3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide has a molecular weight of 278.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide is sourced from PubChem (CID 3004277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).