N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C15H17N3O2S — CID 99814320

IUPACN-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC[C@H](CO)Cc1ccccn1)c1ccc[nH]c1=S
InChIInChI=1S/C15H17N3O2S/c19-10-11(8-12-4-1-2-6-16-12)9-18-14(20)13-5-3-7-17-15(13)21/h1-7,11,19H,8-10H2,(H,17,21)(H,18,20)/t11-/m1/s1
InChIKeyZYKWKIOSPAWHGZ-LLVKDONJSA-N
MW303.39 g/mol
LogP1.72
Rot. Bonds6

About N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 99814320) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID99814320
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC[C@H](CO)Cc1ccccn1)c1ccc[nH]c1=S
InChIInChI=1S/C15H17N3O2S/c19-10-11(8-12-4-1-2-6-16-12)9-18-14(20)13-5-3-7-17-15(13)21/h1-7,11,19H,8-10H2,(H,17,21)(H,18,20)/t11-/m1/s1
InChIKeyZYKWKIOSPAWHGZ-LLVKDONJSA-N
XLogP1.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18167697
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-(methoxymethyl)benzamide
CID 111784833
4-bromo-N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]benzamide
CID 71862079
1-benzyl-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793371
5-chloro-N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]pyridine-2-carboxamide
CID 71977436
N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99705726
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-(2-methylphenyl)acetamide
CID 111784444
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-methoxypropanamide
CID 111784780
1-(2,3-difluorophenyl)-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111840646
1-[2-(4-fluorophenyl)ethyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793440
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-benzothiophene-2-carboxamide
CID 111784598

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 99814320) is N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NC[C@H](CO)Cc1ccccn1)c1ccc[nH]c1=S.
What is the InChIKey of N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is ZYKWKIOSPAWHGZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-10-11(8-12-4-1-2-6-16-12)9-18-14(20)13-5-3-7-17-15(13)21/h1-7,11,19H,8-10H2,(H,17,21)(H,18,20)/t11-/m1/s1.
What are the key properties of N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 99814320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).