2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide

C19H20N4OS — CID 118613201

IUPAC2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide
SMILESNc1cc(CNC2=C(C(=S)Nc3ccccc3)C(=O)CCC2)ccn1
InChIInChI=1S/C19H20N4OS/c20-17-11-13(9-10-21-17)12-22-15-7-4-8-16(24)18(15)19(25)23-14-5-2-1-3-6-14/h1-3,5-6,9-11,22H,4,7-8,12H2,(H2,20,21)(H,23,25)
InChIKeyWXCJECVKHLWLHH-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.20
Rot. Bonds5

About 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide

2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide (PubChem CID 118613201) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide.

Molecular Properties

Compound Name2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide
PubChem CID118613201
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide
SMILESNc1cc(CNC2=C(C(=S)Nc3ccccc3)C(=O)CCC2)ccn1
InChIInChI=1S/C19H20N4OS/c20-17-11-13(9-10-21-17)12-22-15-7-4-8-16(24)18(15)19(25)23-14-5-2-1-3-6-14/h1-3,5-6,9-11,22H,4,7-8,12H2,(H2,20,21)(H,23,25)
InChIKeyWXCJECVKHLWLHH-UHFFFAOYSA-N
XLogP3.20
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607189
8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide
CID 154674292
2-[(2-amino-4-pyridinyl)methylamino]phenol
CID 105468629
4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide
CID 154674371
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
CID 118606718
4-[(2-methylanilino)methyl]pyridin-2-amine
CID 105466971
4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118606736
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 118613208
2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653
2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
CID 1319331
5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide
CID 129246328
4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607322

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The IUPAC name of 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide (CID 118613201) is 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide.
What is the SMILES notation for 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The canonical SMILES for 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide is Nc1cc(CNC2=C(C(=S)Nc3ccccc3)C(=O)CCC2)ccn1.
What is the InChIKey of 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The InChIKey is WXCJECVKHLWLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c20-17-11-13(9-10-21-17)12-22-15-7-4-8-16(24)18(15)19(25)23-14-5-2-1-3-6-14/h1-3,5-6,9-11,22H,4,7-8,12H2,(H2,20,21)(H,23,25).
What are the key properties of 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide?
2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide has a molecular weight of 352.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide is sourced from PubChem (CID 118613201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).