(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide

C11H14N4OS — CID 5465204

IUPAC(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
SMILESC/C(CC(=O)Nc1ccccc1)=N/NC(N)=S
InChIInChI=1S/C11H14N4OS/c1-8(14-15-11(12)17)7-10(16)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)(H3,12,15,17)/b14-8-
InChIKeyKJXYWKHNGSPGLT-ZSOIEALJSA-N
MW250.33 g/mol
LogP1.22
Rot. Bonds4

About (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide

(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide (PubChem CID 5465204) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide.

Molecular Properties

Compound Name(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
PubChem CID5465204
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
SMILESC/C(CC(=O)Nc1ccccc1)=N/NC(N)=S
InChIInChI=1S/C11H14N4OS/c1-8(14-15-11(12)17)7-10(16)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)(H3,12,15,17)/b14-8-
InChIKeyKJXYWKHNGSPGLT-ZSOIEALJSA-N
XLogP1.22
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.22
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

(3E)-3-(carbamoylhydrazinylidene)-N-phenylbutanamide
CID 15855253
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
CID 3130014
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
3-(carbamothioylhydrazinylidene)-N-(2,3-dimethylphenyl)butanamide
CID 3004277
N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide
CID 4549541
[(Z)-4-phenylbutan-2-ylideneamino]thiourea
CID 5360785
(3E)-3-(carbamoylhydrazinylidene)-N-(4-chlorophenyl)butanamide
CID 6091907
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
(3Z)-N-(4-methylphenyl)-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6386610
4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
(3E)-3-[(3,4-dimethylphenyl)hydrazinylidene]-N-phenylbutanamide;hydroxylamine
CID 143175975

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide?
The IUPAC name of (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide (CID 5465204) is (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide.
What is the SMILES notation for (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide?
The canonical SMILES for (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide is C/C(CC(=O)Nc1ccccc1)=N/NC(N)=S.
What is the InChIKey of (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide?
The InChIKey is KJXYWKHNGSPGLT-ZSOIEALJSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-8(14-15-11(12)17)7-10(16)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)(H3,12,15,17)/b14-8-.
What are the key properties of (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide?
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide has a molecular weight of 250.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide is sourced from PubChem (CID 5465204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).