6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide

C12H12ClN3S2 — CID 61442067

IUPAC6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide
SMILESCN(Cc1ccc(Cl)s1)c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H12ClN3S2/c1-16(7-9-3-4-10(13)18-9)11-5-2-8(6-15-11)12(14)17/h2-6H,7H2,1H3,(H2,14,17)
InChIKeyXXOPZYNAZOOLRY-UHFFFAOYSA-N
MW297.84 g/mol
LogP3.07
Rot. Bonds4

About 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide

6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide (PubChem CID 61442067) has the molecular formula C12H12ClN3S2 and a molecular weight of 297.84 g/mol. Its IUPAC name is 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide
PubChem CID61442067
Molecular FormulaC12H12ClN3S2
Molecular Weight297.84 g/mol
Exact Mass297.02
IUPAC Name6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide
SMILESCN(Cc1ccc(Cl)s1)c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H12ClN3S2/c1-16(7-9-3-4-10(13)18-9)11-5-2-8(6-15-11)12(14)17/h2-6H,7H2,1H3,(H2,14,17)
InChIKeyXXOPZYNAZOOLRY-UHFFFAOYSA-N
XLogP3.07
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.84
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[methyl(pyridin-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 43565707
2-[(5-carbamothioyl-2-pyridinyl)-methylamino]acetamide
CID 43374278
6-[butyl(methyl)amino]pyridine-3-carbothioamide
CID 24696338
N-[(5-chlorothiophen-2-yl)methyl]-6-(ethylaminomethyl)-N-methylpyridazin-3-amine
CID 62281503
2-[(5-carbamothioyl-2-pyridinyl)-methylamino]-N,N-dimethylacetamide
CID 43375361
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpyridin-2-amine
CID 63586888
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934643
6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide
CID 114949466
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 17426488
6-[methyl(propan-2-yl)amino]pyridine-3-carbothioamide
CID 24700897
3-chloro-6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-2-carboxylic acid
CID 61439995
4-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpyridin-2-amine
CID 61442160

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide?
The IUPAC name of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide (CID 61442067) is 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide?
The canonical SMILES for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide is CN(Cc1ccc(Cl)s1)c1ccc(C(N)=S)cn1.
What is the InChIKey of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide?
The InChIKey is XXOPZYNAZOOLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S2/c1-16(7-9-3-4-10(13)18-9)11-5-2-8(6-15-11)12(14)17/h2-6H,7H2,1H3,(H2,14,17).
What are the key properties of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide?
6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide has a molecular weight of 297.84 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 61442067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).