3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide

C12H17ClN2OS — CID 63982617

IUPAC3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)CNC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H17ClN2OS/c1-8(7-17-2)6-15-12(16)9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyXDRTWYTULRQTNP-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.65
Rot. Bonds5

About 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide

3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide (PubChem CID 63982617) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide
PubChem CID63982617
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)CNC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H17ClN2OS/c1-8(7-17-2)6-15-12(16)9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyXDRTWYTULRQTNP-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-(2-methylpropyl)benzamide
CID 838194
3-amino-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63982400
3-amino-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63981976
3-amino-4-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzamide
CID 107150564
N-(3-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 115267427
4-amino-N-ethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]benzamide
CID 63981201
N-(3-bromo-2-methylpropyl)-3,4-dichlorobenzamide
CID 114313406
4-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63961042
3-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63961052
4-chloro-3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 103876641
5-amino-2,4-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 102705609
3-bromo-5-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 103826959

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The IUPAC name of 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide (CID 63982617) is 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide is CSCC(C)CNC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The InChIKey is XDRTWYTULRQTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-8(7-17-2)6-15-12(16)9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide has a molecular weight of 272.80 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 63982617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).