N-(butan-2-ylcarbamothioyl)-2-phenylacetamide

C13H18N2OS — CID 17137462

IUPACN-(butan-2-ylcarbamothioyl)-2-phenylacetamide
SMILESCCC(C)NC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C13H18N2OS/c1-3-10(2)14-13(17)15-12(16)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,14,15,16,17)
InChIKeyKIHZCVKOYWCGBZ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.02
Rot. Bonds4

About N-(butan-2-ylcarbamothioyl)-2-phenylacetamide

N-(butan-2-ylcarbamothioyl)-2-phenylacetamide (PubChem CID 17137462) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(butan-2-ylcarbamothioyl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(butan-2-ylcarbamothioyl)-2-phenylacetamide
PubChem CID17137462
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(butan-2-ylcarbamothioyl)-2-phenylacetamide
SMILESCCC(C)NC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C13H18N2OS/c1-3-10(2)14-13(17)15-12(16)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,14,15,16,17)
InChIKeyKIHZCVKOYWCGBZ-UHFFFAOYSA-N
XLogP2.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropanethioyl)-2-phenylacetamide
CID 134493410
N-(butan-2-ylcarbamothioyl)-2-methylbenzamide
CID 17137466
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
N-[(2S)-butan-2-yl]-2-phenylmethoxyacetamide
CID 95358537
2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
CID 17137468
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
N-benzyl-2-[[2-(butan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 60971680
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
N-[(2R)-6-methylheptan-2-yl]-2-phenylacetamide
CID 2423706
1-benzyl-3-butan-2-ylurea
CID 10512480
N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide
CID 161463574

Frequently Asked Questions

What is the IUPAC name of N-(butan-2-ylcarbamothioyl)-2-phenylacetamide?
The IUPAC name of N-(butan-2-ylcarbamothioyl)-2-phenylacetamide (CID 17137462) is N-(butan-2-ylcarbamothioyl)-2-phenylacetamide.
What is the SMILES notation for N-(butan-2-ylcarbamothioyl)-2-phenylacetamide?
The canonical SMILES for N-(butan-2-ylcarbamothioyl)-2-phenylacetamide is CCC(C)NC(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of N-(butan-2-ylcarbamothioyl)-2-phenylacetamide?
The InChIKey is KIHZCVKOYWCGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-10(2)14-13(17)15-12(16)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of N-(butan-2-ylcarbamothioyl)-2-phenylacetamide?
N-(butan-2-ylcarbamothioyl)-2-phenylacetamide has a molecular weight of 250.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butan-2-ylcarbamothioyl)-2-phenylacetamide is sourced from PubChem (CID 17137462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).