2-benzyl-N-phenylbutanethioamide

C17H19NS — CID 72751245

IUPAC2-benzyl-N-phenylbutanethioamide
SMILESCCC(Cc1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C17H19NS/c1-2-15(13-14-9-5-3-6-10-14)17(19)18-16-11-7-4-8-12-16/h3-12,15H,2,13H2,1H3,(H,18,19)
InChIKeyHTBFJWJWQWJAGS-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.69
Rot. Bonds5

About 2-benzyl-N-phenylbutanethioamide

2-benzyl-N-phenylbutanethioamide (PubChem CID 72751245) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-benzyl-N-phenylbutanethioamide.

Molecular Properties

Compound Name2-benzyl-N-phenylbutanethioamide
PubChem CID72751245
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name2-benzyl-N-phenylbutanethioamide
SMILESCCC(Cc1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C17H19NS/c1-2-15(13-14-9-5-3-6-10-14)17(19)18-16-11-7-4-8-12-16/h3-12,15H,2,13H2,1H3,(H,18,19)
InChIKeyHTBFJWJWQWJAGS-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzylpentane-2-thione
CID 134507494
(4R)-4-benzyl-3-oxohexanoic acid
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(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide
CID 167593912
alumane;3-benzylpentan-2-one
CID 174773852
CID 163877038
CID 163877038
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
[3-(1-phenylbutan-2-ylamino)phenyl]methanol
CID 79007308
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-phenylbutanethioamide?
The IUPAC name of 2-benzyl-N-phenylbutanethioamide (CID 72751245) is 2-benzyl-N-phenylbutanethioamide.
What is the SMILES notation for 2-benzyl-N-phenylbutanethioamide?
The canonical SMILES for 2-benzyl-N-phenylbutanethioamide is CCC(Cc1ccccc1)C(=S)Nc1ccccc1.
What is the InChIKey of 2-benzyl-N-phenylbutanethioamide?
The InChIKey is HTBFJWJWQWJAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-2-15(13-14-9-5-3-6-10-14)17(19)18-16-11-7-4-8-12-16/h3-12,15H,2,13H2,1H3,(H,18,19).
What are the key properties of 2-benzyl-N-phenylbutanethioamide?
2-benzyl-N-phenylbutanethioamide has a molecular weight of 269.41 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-phenylbutanethioamide is sourced from PubChem (CID 72751245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).