2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide

C13H15NOS — CID 106229815

IUPAC2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide
SMILESC#CC(CC)NC(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H15NOS/c1-4-10(5-2)14-13(15)12-8-11(16)7-6-9(12)3/h1,6-8,10,16H,5H2,2-3H3,(H,14,15)
InChIKeyMKKQTHGMQAJHKO-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.43
Rot. Bonds3

About 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide

2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide (PubChem CID 106229815) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide
PubChem CID106229815
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide
SMILESC#CC(CC)NC(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H15NOS/c1-4-10(5-2)14-13(15)12-8-11(16)7-6-9(12)3/h1,6-8,10,16H,5H2,2-3H3,(H,14,15)
InChIKeyMKKQTHGMQAJHKO-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide 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-methyl-N-(1-phenylpropyl)-5-sulfanylbenzamide
CID 107028146
2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
CID 103579381
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921
N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 107027091
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358
2-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579350
2-bromo-N-pent-1-yn-3-ylbenzamide
CID 103579076
2-hydroxy-5-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579022
N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
CID 103528408
2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291
2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)-5-sulfanylbenzamide
CID 107025186

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide?
The IUPAC name of 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide (CID 106229815) is 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide.
What is the SMILES notation for 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide?
The canonical SMILES for 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide is C#CC(CC)NC(=O)c1cc(S)ccc1C.
What is the InChIKey of 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide?
The InChIKey is MKKQTHGMQAJHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-4-10(5-2)14-13(15)12-8-11(16)7-6-9(12)3/h1,6-8,10,16H,5H2,2-3H3,(H,14,15).
What are the key properties of 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide?
2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide has a molecular weight of 233.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide is sourced from PubChem (CID 106229815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).