5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide

C13H15N3S2 — CID 113320967

IUPAC5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCc1cc(CNc2ccc(C(N)=S)nc2)sc1C
InChIInChI=1S/C13H15N3S2/c1-8-5-11(18-9(8)2)7-15-10-3-4-12(13(14)17)16-6-10/h3-6,15H,7H2,1-2H3,(H2,14,17)
InChIKeyCNFMAMDQYUVJHS-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.01
Rot. Bonds4

About 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide

5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 113320967) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
PubChem CID113320967
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCc1cc(CNc2ccc(C(N)=S)nc2)sc1C
InChIInChI=1S/C13H15N3S2/c1-8-5-11(18-9(8)2)7-15-10-3-4-12(13(14)17)16-6-10/h3-6,15H,7H2,1-2H3,(H2,14,17)
InChIKeyCNFMAMDQYUVJHS-UHFFFAOYSA-N
XLogP3.01
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.01
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

N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(propylamino)pyridine-2-carboxamide
CID 104641591
5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 115488572
5-(3,4-dimethylanilino)pyridine-2-carbothioamide
CID 113320767
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
CID 106399667
4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 65243824
4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286853
5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
CID 115488478
5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320991
3-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2,3-diamine
CID 104540489
5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320993
4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile
CID 65243959
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide (CID 113320967) is 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide is Cc1cc(CNc2ccc(C(N)=S)nc2)sc1C.
What is the InChIKey of 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is CNFMAMDQYUVJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-8-5-11(18-9(8)2)7-15-10-3-4-12(13(14)17)16-6-10/h3-6,15H,7H2,1-2H3,(H2,14,17).
What are the key properties of 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide has a molecular weight of 277.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 113320967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).