2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide

C15H17N3S — CID 106899895

IUPAC2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide
SMILESCCc1ccc(CNc2cc(C(N)=S)ccn2)cc1
InChIInChI=1S/C15H17N3S/c1-2-11-3-5-12(6-4-11)10-18-14-9-13(15(16)19)7-8-17-14/h3-9H,2,10H2,1H3,(H2,16,19)(H,17,18)
InChIKeyZBOSFWMCQLHKIG-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.89
Rot. Bonds5

About 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide

2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide (PubChem CID 106899895) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide
PubChem CID106899895
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide
SMILESCCc1ccc(CNc2cc(C(N)=S)ccn2)cc1
InChIInChI=1S/C15H17N3S/c1-2-11-3-5-12(6-4-11)10-18-14-9-13(15(16)19)7-8-17-14/h3-9H,2,10H2,1H3,(H2,16,19)(H,17,18)
InChIKeyZBOSFWMCQLHKIG-UHFFFAOYSA-N
XLogP2.89
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)pyridine-4-carbothioamide
CID 24710183
2-[(3-chloro-4-fluorophenyl)methylamino]pyridine-4-carbothioamide
CID 62538283
2-(1,2-oxazol-3-ylmethylamino)pyridine-4-carbothioamide
CID 81177193
2-(1,2-oxazol-5-ylmethylamino)pyridine-4-carbothioamide
CID 106418162
2-[2-(diethylamino)ethylamino]pyridine-4-carbothioamide
CID 24711843
2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
CID 114942527
2-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbothioamide
CID 24704732
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 114183854
2-(naphthalen-1-ylmethylamino)pyridine-4-carbothioamide
CID 62370127
2-(2-methoxypropylamino)pyridine-4-carbothioamide
CID 102698285
2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide
CID 62881671
N-[(4-ethylphenyl)methyl]-2-hydrazinylpyridin-4-amine
CID 106901053

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide?
The IUPAC name of 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide (CID 106899895) is 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide is CCc1ccc(CNc2cc(C(N)=S)ccn2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide?
The InChIKey is ZBOSFWMCQLHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-2-11-3-5-12(6-4-11)10-18-14-9-13(15(16)19)7-8-17-14/h3-9H,2,10H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide?
2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 106899895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).