2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide

C12H17NOS2 — CID 107035141

IUPAC2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide
SMILESCSC(C)CNC(=O)c1cc(S)ccc1C
InChIInChI=1S/C12H17NOS2/c1-8-4-5-10(15)6-11(8)12(14)13-7-9(2)16-3/h4-6,9,15H,7H2,1-3H3,(H,13,14)
InChIKeyKFEFCNLSQCNBAF-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.77
Rot. Bonds4

About 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide

2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide (PubChem CID 107035141) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide
PubChem CID107035141
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC Name2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide
SMILESCSC(C)CNC(=O)c1cc(S)ccc1C
InChIInChI=1S/C12H17NOS2/c1-8-4-5-10(15)6-11(8)12(14)13-7-9(2)16-3/h4-6,9,15H,7H2,1-3H3,(H,13,14)
InChIKeyKFEFCNLSQCNBAF-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 114152245
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-5-sulfanylbenzamide
CID 107023107
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107023995
2-chloro-5-hydroxy-N-(2-methylsulfanylpropyl)benzamide
CID 106502147
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107033291
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
N-[2-(dimethylamino)-2-methylpropyl]-2-methyl-5-sulfanylbenzamide
CID 107026861
N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide
CID 107028507

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide?
The IUPAC name of 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide (CID 107035141) is 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide is CSC(C)CNC(=O)c1cc(S)ccc1C.
What is the InChIKey of 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide?
The InChIKey is KFEFCNLSQCNBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS2/c1-8-4-5-10(15)6-11(8)12(14)13-7-9(2)16-3/h4-6,9,15H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide?
2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide has a molecular weight of 255.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107035141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).