2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide

C16H24N2O2S — CID 75388288

IUPAC2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide
SMILESCc1cccc(NC(=O)CCCSC(C)(C)C)c1C(N)=O
InChIInChI=1S/C16H24N2O2S/c1-11-7-5-8-12(14(11)15(17)20)18-13(19)9-6-10-21-16(2,3)4/h5,7-8H,6,9-10H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyKWVGMXWZKMEGCS-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.34
Rot. Bonds6

About 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide

2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide (PubChem CID 75388288) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide.

Molecular Properties

Compound Name2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide
PubChem CID75388288
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide
SMILESCc1cccc(NC(=O)CCCSC(C)(C)C)c1C(N)=O
InChIInChI=1S/C16H24N2O2S/c1-11-7-5-8-12(14(11)15(17)20)18-13(19)9-6-10-21-16(2,3)4/h5,7-8H,6,9-10H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyKWVGMXWZKMEGCS-UHFFFAOYSA-N
XLogP3.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
CID 64676890
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
CID 107800916
3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid
CID 18795635
2-(5-hydroxypentylamino)-6-methylbenzamide
CID 111770358
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
CID 107800793
4-tert-butylsulfanyl-N-(1,4-dimethyl-2-oxo-3-pyridinyl)butanamide
CID 84589481
2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-6-methylbenzamide
CID 87029576
N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
CID 107805667
4-(methylamino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 119715797
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
7-amino-N-(2-methylphenyl)heptanamide;hydrochloride
CID 119670447

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide?
The IUPAC name of 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide (CID 75388288) is 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide.
What is the SMILES notation for 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide?
The canonical SMILES for 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide is Cc1cccc(NC(=O)CCCSC(C)(C)C)c1C(N)=O.
What is the InChIKey of 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide?
The InChIKey is KWVGMXWZKMEGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-7-5-8-12(14(11)15(17)20)18-13(19)9-6-10-21-16(2,3)4/h5,7-8H,6,9-10H2,1-4H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide?
2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide has a molecular weight of 308.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide is sourced from PubChem (CID 75388288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).