N-pyridin-3-yl-7-sulfanylheptanamide

C12H18N2OS — CID 11345433

IUPACN-pyridin-3-yl-7-sulfanylheptanamide
SMILESO=C(CCCCCCS)Nc1cccnc1
InChIInChI=1S/C12H18N2OS/c15-12(7-3-1-2-4-9-16)14-11-6-5-8-13-10-11/h5-6,8,10,16H,1-4,7,9H2,(H,14,15)
InChIKeySHPVLBRAGPXPLH-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.90
Rot. Bonds7

About N-pyridin-3-yl-7-sulfanylheptanamide

N-pyridin-3-yl-7-sulfanylheptanamide (PubChem CID 11345433) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-pyridin-3-yl-7-sulfanylheptanamide.

Molecular Properties

Compound NameN-pyridin-3-yl-7-sulfanylheptanamide
PubChem CID11345433
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-pyridin-3-yl-7-sulfanylheptanamide
SMILESO=C(CCCCCCS)Nc1cccnc1
InChIInChI=1S/C12H18N2OS/c15-12(7-3-1-2-4-9-16)14-11-6-5-8-13-10-11/h5-6,8,10,16H,1-4,7,9H2,(H,14,15)
InChIKeySHPVLBRAGPXPLH-UHFFFAOYSA-N
XLogP2.90
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-7-sulfanylheptanamide?
The IUPAC name of N-pyridin-3-yl-7-sulfanylheptanamide (CID 11345433) is N-pyridin-3-yl-7-sulfanylheptanamide.
What is the SMILES notation for N-pyridin-3-yl-7-sulfanylheptanamide?
The canonical SMILES for N-pyridin-3-yl-7-sulfanylheptanamide is O=C(CCCCCCS)Nc1cccnc1.
What is the InChIKey of N-pyridin-3-yl-7-sulfanylheptanamide?
The InChIKey is SHPVLBRAGPXPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c15-12(7-3-1-2-4-9-16)14-11-6-5-8-13-10-11/h5-6,8,10,16H,1-4,7,9H2,(H,14,15).
What are the key properties of N-pyridin-3-yl-7-sulfanylheptanamide?
N-pyridin-3-yl-7-sulfanylheptanamide has a molecular weight of 238.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-7-sulfanylheptanamide is sourced from PubChem (CID 11345433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).