N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide

C13H20N2OS — CID 107021313

IUPACN-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCCN(C)C
InChIInChI=1S/C13H20N2OS/c1-10-5-6-11(17)9-12(10)13(16)14-7-4-8-15(2)3/h5-6,9,17H,4,7-8H2,1-3H3,(H,14,16)
InChIKeyYIHVSISQZFVPSC-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.97
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide

N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide (PubChem CID 107021313) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
PubChem CID107021313
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCCN(C)C
InChIInChI=1S/C13H20N2OS/c1-10-5-6-11(17)9-12(10)13(16)14-7-4-8-15(2)3/h5-6,9,17H,4,7-8H2,1-3H3,(H,14,16)
InChIKeyYIHVSISQZFVPSC-UHFFFAOYSA-N
XLogP1.97
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide
CID 107027522
N-[3-(dimethylamino)propyl]-2,4,5-trimethylbenzamide
CID 95970652
N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107023995
N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 19656256
2-methyl-N-(3-sulfamoylpropyl)-5-sulfanylbenzamide
CID 107027336
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
N-[3-(dimethylamino)propyl]-4-hydroxy-2-methylbenzamide
CID 103863454
N-[2-(dimethylamino)-2-methylpropyl]-2-methyl-5-sulfanylbenzamide
CID 107026861
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
2-fluoro-N-[3-[methyl(propan-2-yl)amino]propyl]-5-sulfanylbenzamide
CID 106040669

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide (CID 107021313) is N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide?
The InChIKey is YIHVSISQZFVPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-5-6-11(17)9-12(10)13(16)14-7-4-8-15(2)3/h5-6,9,17H,4,7-8H2,1-3H3,(H,14,16).
What are the key properties of N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide?
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide has a molecular weight of 252.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107021313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).