6-(thian-2-ylmethylamino)pyridine-3-carbothioamide

C12H17N3S2 — CID 80599910

IUPAC6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(NCC2CCCCS2)nc1
InChIInChI=1S/C12H17N3S2/c13-12(16)9-4-5-11(14-7-9)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H2,13,16)(H,14,15)
InChIKeySOSVNXPJNFCKEJ-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.41
Rot. Bonds4

About 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide

6-(thian-2-ylmethylamino)pyridine-3-carbothioamide (PubChem CID 80599910) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
PubChem CID80599910
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(NCC2CCCCS2)nc1
InChIInChI=1S/C12H17N3S2/c13-12(16)9-4-5-11(14-7-9)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H2,13,16)(H,14,15)
InChIKeySOSVNXPJNFCKEJ-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

2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
CID 80599805
2-N-(thian-2-ylmethyl)pyridine-2,5-diamine
CID 80595595
6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80600314
2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547797
2-N-(thian-2-ylmethyl)pyrimidine-2,5-diamine
CID 80595463
4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80852498
6-N-(thian-2-ylmethyl)pyridine-2,6-diamine
CID 80646834
2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide
CID 80601293
6-methyl-N-(thiolan-2-ylmethyl)pyridazin-3-amine
CID 80586610
4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine
CID 80595606
6-(dicyclopropylmethylamino)pyridine-3-carbothioamide
CID 54958533
6-methyl-N-(thian-2-ylmethyl)pyrimidin-4-amine
CID 80612498

Frequently Asked Questions

What is the IUPAC name of 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide?
The IUPAC name of 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide (CID 80599910) is 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide?
The canonical SMILES for 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide is NC(=S)c1ccc(NCC2CCCCS2)nc1.
What is the InChIKey of 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide?
The InChIKey is SOSVNXPJNFCKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c13-12(16)9-4-5-11(14-7-9)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 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide?
6-(thian-2-ylmethylamino)pyridine-3-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 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 80599910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).