N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide

C12H15NOS2 — CID 106433477

IUPACN-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide
SMILESC=CCSCCNC(=O)c1cccc(S)c1
InChIInChI=1S/C12H15NOS2/c1-2-7-16-8-6-13-12(14)10-4-3-5-11(15)9-10/h2-5,9,15H,1,6-8H2,(H,13,14)
InChIKeyNIDCQEIUVLUHIL-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.62
Rot. Bonds6

About N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide

N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide (PubChem CID 106433477) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide
PubChem CID106433477
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC NameN-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide
SMILESC=CCSCCNC(=O)c1cccc(S)c1
InChIInChI=1S/C12H15NOS2/c1-2-7-16-8-6-13-12(14)10-4-3-5-11(15)9-10/h2-5,9,15H,1,6-8H2,(H,13,14)
InChIKeyNIDCQEIUVLUHIL-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 103956768
3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 113358445
3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425062
N-decyl-3-sulfanylbenzamide
CID 107032454
2-bromo-N-(2-prop-2-enylsulfanylethyl)furan-3-carboxamide
CID 106898564
2-amino-6-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425056
N-pent-4-ynyl-3-sulfanylbenzamide
CID 106222521
2-(methylamino)-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106430283
N-[2-(3,5-difluorophenyl)ethyl]-3-sulfanylbenzamide
CID 107028509
N-(2-prop-2-enylsulfanylethyl)-1H-indole-4-carboxamide
CID 75423925
3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 114187122
3-amino-N-(2-prop-2-enylsulfanylethyl)pyridine-2-carboxamide
CID 106427426

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide?
The IUPAC name of N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide (CID 106433477) is N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide.
What is the SMILES notation for N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide?
The canonical SMILES for N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide is C=CCSCCNC(=O)c1cccc(S)c1.
What is the InChIKey of N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide?
The InChIKey is NIDCQEIUVLUHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-2-7-16-8-6-13-12(14)10-4-3-5-11(15)9-10/h2-5,9,15H,1,6-8H2,(H,13,14).
What are the key properties of N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide?
N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide has a molecular weight of 253.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide is sourced from PubChem (CID 106433477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).