N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide

C14H18N2OS — CID 107025894

IUPACN-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide
SMILESO=C(NC1CCN2CCCC12)c1ccc(S)cc1
InChIInChI=1S/C14H18N2OS/c17-14(10-3-5-11(18)6-4-10)15-12-7-9-16-8-1-2-13(12)16/h3-6,12-13,18H,1-2,7-9H2,(H,15,17)
InChIKeyVWCRGAZXPWPILL-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.94
Rot. Bonds2

About N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide

N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide (PubChem CID 107025894) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide
PubChem CID107025894
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide
SMILESO=C(NC1CCN2CCCC12)c1ccc(S)cc1
InChIInChI=1S/C14H18N2OS/c17-14(10-3-5-11(18)6-4-10)15-12-7-9-16-8-1-2-13(12)16/h3-6,12-13,18H,1-2,7-9H2,(H,15,17)
InChIKeyVWCRGAZXPWPILL-UHFFFAOYSA-N
XLogP1.94
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.94
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-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
CID 78876366
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide
CID 107025814
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-hydroxybenzamide
CID 54967315
3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
CID 79464819
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)naphthalene-2-carboxamide
CID 75414949
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-pyrazole-4-carboxamide
CID 61258528
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid
CID 60941055
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 94026325
N-(1,3-dimethylpiperidin-4-yl)-4-sulfanylbenzamide
CID 107036333
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzamide
CID 47036307
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-chlorobenzamide
CID 94121435
N-cyclopentyl-4-sulfanylbenzamide
CID 71194494

Frequently Asked Questions

What is the IUPAC name of N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide?
The IUPAC name of N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide (CID 107025894) is N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide.
What is the SMILES notation for N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide?
The canonical SMILES for N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide is O=C(NC1CCN2CCCC12)c1ccc(S)cc1.
What is the InChIKey of N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide?
The InChIKey is VWCRGAZXPWPILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14(10-3-5-11(18)6-4-10)15-12-7-9-16-8-1-2-13(12)16/h3-6,12-13,18H,1-2,7-9H2,(H,15,17).
What are the key properties of N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide?
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide has a molecular weight of 262.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide is sourced from PubChem (CID 107025894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).