3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide

C13H18N4OS — CID 3130014

IUPAC3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
SMILESCC(CC(=O)NC(C)c1ccccc1)=NNC(N)=S
InChIInChI=1S/C13H18N4OS/c1-9(16-17-13(14)19)8-12(18)15-10(2)11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,15,18)(H3,14,17,19)
InChIKeyZSAVEYWBTHYVLH-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.46
Rot. Bonds5

About 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide

3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide (PubChem CID 3130014) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
PubChem CID3130014
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
SMILESCC(CC(=O)NC(C)c1ccccc1)=NNC(N)=S
InChIInChI=1S/C13H18N4OS/c1-9(16-17-13(14)19)8-12(18)15-10(2)11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,15,18)(H3,14,17,19)
InChIKeyZSAVEYWBTHYVLH-UHFFFAOYSA-N
XLogP1.46
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.46
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)-N-(1-phenylethyl)-3-(propanoylhydrazinylidene)butanamide
CID 11835798
4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide
CID 7269523
(3Z)-N-[(1S)-1-phenylethyl]-3-[(2-thiophen-2-ylacetyl)hydrazinylidene]butanamide
CID 7269525
3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide
CID 46501874
[(1R)-1-phenylethyl]thiourea
CID 696701
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide
CID 5202497
2-(4-carbamothioylphenyl)-N-(1-phenylethyl)acetamide
CID 63589427
N-(1-phenylethyl)-3-trimethylsilylbutanamide
CID 101207602
[(E)-1,1-diphenylpropan-2-ylideneamino]thiourea
CID 54785271
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide?
The IUPAC name of 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide (CID 3130014) is 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide?
The canonical SMILES for 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide is CC(CC(=O)NC(C)c1ccccc1)=NNC(N)=S.
What is the InChIKey of 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide?
The InChIKey is ZSAVEYWBTHYVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9(16-17-13(14)19)8-12(18)15-10(2)11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,15,18)(H3,14,17,19).
What are the key properties of 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide?
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide has a molecular weight of 278.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 3130014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).