N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide

C13H18FNOS — CID 107024227

IUPACN-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-9(2)12(17)13(16)15(3)8-10-4-6-11(14)7-5-10/h4-7,9,12,17H,8H2,1-3H3
InChIKeyBQKPYWZAJWXDOZ-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.74
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide

N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide (PubChem CID 107024227) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide
PubChem CID107024227
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-9(2)12(17)13(16)15(3)8-10-4-6-11(14)7-5-10/h4-7,9,12,17H,8H2,1-3H3
InChIKeyBQKPYWZAJWXDOZ-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119268141
(2R)-N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylpropanamide
CID 124598211
2-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 71756991
(2S)-N-[(4-fluorophenyl)methyl]-2-(N-hydroxyanilino)-N-methylpropanamide
CID 169094133
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methylphenoxy)propanamide
CID 78770345
(2R)-2-(4-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 42560933
4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 42904951
1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115571016
N-[1-[(4-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195706
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-amino-N-[(4-fluorophenyl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 115286090
(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55942559

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide (CID 107024227) is N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide?
The InChIKey is BQKPYWZAJWXDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(2)12(17)13(16)15(3)8-10-4-6-11(14)7-5-10/h4-7,9,12,17H,8H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide?
N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide has a molecular weight of 255.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide is sourced from PubChem (CID 107024227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).