N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide

C15H15NOS2 — CID 164718481

IUPACN,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide
SMILESC#CCN(CC#C)C(=O)c1cc(CS)cc(CS)c1
InChIInChI=1S/C15H15NOS2/c1-3-5-16(6-4-2)15(17)14-8-12(10-18)7-13(9-14)11-19/h1-2,7-9,18-19H,5-6,10-11H2
InChIKeyGQWDLDMZOWTVNO-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.25
Rot. Bonds5

About N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide

N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide (PubChem CID 164718481) has the molecular formula C15H15NOS2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide.

Molecular Properties

Compound NameN,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide
PubChem CID164718481
Molecular FormulaC15H15NOS2
Molecular Weight289.42 g/mol
Exact Mass289.06
IUPAC NameN,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide
SMILESC#CCN(CC#C)C(=O)c1cc(CS)cc(CS)c1
InChIInChI=1S/C15H15NOS2/c1-3-5-16(6-4-2)15(17)14-8-12(10-18)7-13(9-14)11-19/h1-2,7-9,18-19H,5-6,10-11H2
InChIKeyGQWDLDMZOWTVNO-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-Methyl-N,N-di(propan-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide?
The IUPAC name of N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide (CID 164718481) is N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide.
What is the SMILES notation for N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide?
The canonical SMILES for N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide is C#CCN(CC#C)C(=O)c1cc(CS)cc(CS)c1.
What is the InChIKey of N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide?
The InChIKey is GQWDLDMZOWTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS2/c1-3-5-16(6-4-2)15(17)14-8-12(10-18)7-13(9-14)11-19/h1-2,7-9,18-19H,5-6,10-11H2.
What are the key properties of N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide?
N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide has a molecular weight of 289.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-ynyl)-3,5-bis(sulfanylmethyl)benzamide is sourced from PubChem (CID 164718481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).