2-(thian-2-ylmethylamino)pyridine-4-carbothioamide

C12H17N3S2 — CID 80599805

IUPAC2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCC2CCCCS2)c1
InChIInChI=1S/C12H17N3S2/c13-12(16)9-4-5-14-11(7-9)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H2,13,16)(H,14,15)
InChIKeyZYAONEOJILVTBP-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.41
Rot. Bonds4

About 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide

2-(thian-2-ylmethylamino)pyridine-4-carbothioamide (PubChem CID 80599805) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
PubChem CID80599805
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCC2CCCCS2)c1
InChIInChI=1S/C12H17N3S2/c13-12(16)9-4-5-14-11(7-9)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H2,13,16)(H,14,15)
InChIKeyZYAONEOJILVTBP-UHFFFAOYSA-N
XLogP2.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80599910
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
CID 80585485
2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 63707205
2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547797
4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80852498
6-methyl-N-(thian-2-ylmethyl)pyrimidin-4-amine
CID 80612498
2-N-(thian-2-ylmethyl)pyridine-2,5-diamine
CID 80595595
2-N,2-N-dimethyl-4-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
CID 80612818
6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80600314
2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide
CID 54908352
2-[2-[cyclopropyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 62979400
2-(methylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 80586098

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide?
The IUPAC name of 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide (CID 80599805) is 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide?
The canonical SMILES for 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide is NC(=S)c1ccnc(NCC2CCCCS2)c1.
What is the InChIKey of 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide?
The InChIKey is ZYAONEOJILVTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c13-12(16)9-4-5-14-11(7-9)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H2,13,16)(H,14,15).
What are the key properties of 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide?
2-(thian-2-ylmethylamino)pyridine-4-carbothioamide has a molecular weight of 267.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 80599805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).