2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide

C12H14Cl2N2OS — CID 80600468

IUPAC2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCC1CCCCS1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H14Cl2N2OS/c13-10-5-8(6-11(14)16-10)12(17)15-7-9-3-1-2-4-18-9/h5-6,9H,1-4,7H2,(H,15,17)
InChIKeyWOQLRLFUWSKDPP-UHFFFAOYSA-N
MW305.23 g/mol
LogP3.40
Rot. Bonds3

About 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide

2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide (PubChem CID 80600468) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
PubChem CID80600468
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCC1CCCCS1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H14Cl2N2OS/c13-10-5-8(6-11(14)16-10)12(17)15-7-9-3-1-2-4-18-9/h5-6,9H,1-4,7H2,(H,15,17)
InChIKeyWOQLRLFUWSKDPP-UHFFFAOYSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-hydrazinyl-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80612695
2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 80586203
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
CID 114020072
3,5-difluoro-4-(methylamino)-N-(thian-2-ylmethyl)benzamide
CID 80612937
5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
CID 80584689
4-cyano-N-(thian-2-ylmethyl)benzamide
CID 80599895
2,6-dichloro-N-[(3-hydroxycyclobutyl)methyl]pyridine-4-carboxamide
CID 66004828
5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide
CID 80612685
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014
1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide
CID 106766287

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide (CID 80600468) is 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide is O=C(NCC1CCCCS1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide?
The InChIKey is WOQLRLFUWSKDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c13-10-5-8(6-11(14)16-10)12(17)15-7-9-3-1-2-4-18-9/h5-6,9H,1-4,7H2,(H,15,17).
What are the key properties of 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide?
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide has a molecular weight of 305.23 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 80600468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).