2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile

C11H13N3OS — CID 115886619

IUPAC2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC1CCS(=O)CC1
InChIInChI=1S/C11H13N3OS/c12-8-9-2-1-5-13-11(9)14-10-3-6-16(15)7-4-10/h1-2,5,10H,3-4,6-7H2,(H,13,14)
InChIKeyBJQLRISKTASEIV-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.28
Rot. Bonds2

About 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile

2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile (PubChem CID 115886619) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile
PubChem CID115886619
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC1CCS(=O)CC1
InChIInChI=1S/C11H13N3OS/c12-8-9-2-1-5-13-11(9)14-10-3-6-16(15)7-4-10/h1-2,5,10H,3-4,6-7H2,(H,13,14)
InChIKeyBJQLRISKTASEIV-UHFFFAOYSA-N
XLogP1.28
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(methylamino)cyclohexyl]amino]pyridine-3-carbonitrile
CID 79110256
2-[(3-methoxycyclopentyl)amino]pyridine-3-carbonitrile
CID 103081967
3-[(3-cyano-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 66030778
2-[(3,3-dimethylcyclopentyl)amino]pyridine-3-carbonitrile
CID 115880942
2-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]amino]pyridine-3-carbonitrile
CID 136588824
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridine-3-carbonitrile
CID 30690579
2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 17451201
2-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 133336053
3-bromo-N-(1-oxothiolan-3-yl)pyridin-2-amine
CID 130631319
2-[(1-phenylpyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 133292361
2-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 133305271

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile (CID 115886619) is 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile is N#Cc1cccnc1NC1CCS(=O)CC1.
What is the InChIKey of 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile?
The InChIKey is BJQLRISKTASEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-8-9-2-1-5-13-11(9)14-10-3-6-16(15)7-4-10/h1-2,5,10H,3-4,6-7H2,(H,13,14).
What are the key properties of 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile?
2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile has a molecular weight of 235.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 115886619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).