N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C13H18N2O2S — CID 99701691

IUPACN-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC[C@H]1CCCC[C@@H]1O)c1ccc[nH]c1=S
InChIInChI=1S/C13H18N2O2S/c16-11-6-2-1-4-9(11)8-15-12(17)10-5-3-7-14-13(10)18/h3,5,7,9,11,16H,1-2,4,6,8H2,(H,14,18)(H,15,17)/t9-,11+/m1/s1
InChIKeyLJNGCVXUBJMLFX-KOLCDFICSA-N
MW266.37 g/mol
LogP2.03
Rot. Bonds3

About N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 99701691) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID99701691
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC[C@H]1CCCC[C@@H]1O)c1ccc[nH]c1=S
InChIInChI=1S/C13H18N2O2S/c16-11-6-2-1-4-9(11)8-15-12(17)10-5-3-7-14-13(10)18/h3,5,7,9,11,16H,1-2,4,6,8H2,(H,14,18)(H,15,17)/t9-,11+/m1/s1
InChIKeyLJNGCVXUBJMLFX-KOLCDFICSA-N
XLogP2.03
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 47076950
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylbenzamide
CID 70846071
3-hydroxy-N-[(2-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 82828909
N-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 60614096
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38442154
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 37294905
N-[(2-hydroxycyclopentyl)methyl]-2-iodo-3-methylbenzamide
CID 103696159
N-[4-(cyclopentylmethyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 163492328
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
3,4,5-trifluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 64910898

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 99701691) is N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NC[C@H]1CCCC[C@@H]1O)c1ccc[nH]c1=S.
What is the InChIKey of N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is LJNGCVXUBJMLFX-KOLCDFICSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-11-6-2-1-4-9(11)8-15-12(17)10-5-3-7-14-13(10)18/h3,5,7,9,11,16H,1-2,4,6,8H2,(H,14,18)(H,15,17)/t9-,11+/m1/s1.
What are the key properties of N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 99701691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).