5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide

C13H15N3S2 — CID 113320991

IUPAC5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCCc1ccsc1CNc1ccc(C(N)=S)nc1
InChIInChI=1S/C13H15N3S2/c1-2-9-5-6-18-12(9)8-15-10-3-4-11(13(14)17)16-7-10/h3-7,15H,2,8H2,1H3,(H2,14,17)
InChIKeyJHDIRFUWBFBMBD-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.95
Rot. Bonds5

About 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide

5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 113320991) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
PubChem CID113320991
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCCc1ccsc1CNc1ccc(C(N)=S)nc1
InChIInChI=1S/C13H15N3S2/c1-2-9-5-6-18-12(9)8-15-10-3-4-11(13(14)17)16-7-10/h3-7,15H,2,8H2,1H3,(H2,14,17)
InChIKeyJHDIRFUWBFBMBD-UHFFFAOYSA-N
XLogP2.95
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.95
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

5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320993
2-[(3-ethylthiophen-2-yl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767829
2-N-[(3-ethylthiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652752
5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 113424165
5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 115488572
3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide
CID 106096803
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320967
3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597606
3-[(6-carbamothioyl-3-pyridinyl)amino]-N,2,2-trimethylpropanamide
CID 106277603
5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
CID 115488478
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
5-[2-[ethyl(methyl)amino]ethylamino]pyridine-2-carbothioamide
CID 115488535

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide (CID 113320991) is 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide is CCc1ccsc1CNc1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is JHDIRFUWBFBMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-2-9-5-6-18-12(9)8-15-10-3-4-11(13(14)17)16-7-10/h3-7,15H,2,8H2,1H3,(H2,14,17).
What are the key properties of 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide has a molecular weight of 277.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 113320991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).