8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide

C22H25N5OS — CID 154674292

IUPAC8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide
SMILESCc1ccccc1NC(=S)C1=C(NCc2ccnc(N)c2)CC2(CCC2)NC1=O
InChIInChI=1S/C22H25N5OS/c1-14-5-2-3-6-16(14)26-21(29)19-17(12-22(8-4-9-22)27-20(19)28)25-13-15-7-10-24-18(23)11-15/h2-3,5-7,10-11,25H,4,8-9,12-13H2,1H3,(H2,23,24)(H,26,29)(H,27,28)
InChIKeyUSIJXVGAMVSEHK-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.20
Rot. Bonds5

About 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide

8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide (PubChem CID 154674292) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide.

Molecular Properties

Compound Name8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide
PubChem CID154674292
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide
SMILESCc1ccccc1NC(=S)C1=C(NCc2ccnc(N)c2)CC2(CCC2)NC1=O
InChIInChI=1S/C22H25N5OS/c1-14-5-2-3-6-16(14)26-21(29)19-17(12-22(8-4-9-22)27-20(19)28)25-13-15-7-10-24-18(23)11-15/h2-3,5-7,10-11,25H,4,8-9,12-13H2,1H3,(H2,23,24)(H,26,29)(H,27,28)
InChIKeyUSIJXVGAMVSEHK-UHFFFAOYSA-N
XLogP3.20
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylanilino)methyl]pyridin-2-amine
CID 105466971
2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 118613201
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
2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653
2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide
CID 154674444
9-methyl-7-(quinolin-4-ylamino)spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione
CID 142402598
1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea
CID 174871232
N-(2-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307498
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(2-methylphenyl)acetamide
CID 2701809
1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea
CID 2253001
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304

Frequently Asked Questions

What is the IUPAC name of 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide?
The IUPAC name of 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide (CID 154674292) is 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide.
What is the SMILES notation for 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide?
The canonical SMILES for 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide is Cc1ccccc1NC(=S)C1=C(NCc2ccnc(N)c2)CC2(CCC2)NC1=O.
What is the InChIKey of 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide?
The InChIKey is USIJXVGAMVSEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-14-5-2-3-6-16(14)26-21(29)19-17(12-22(8-4-9-22)27-20(19)28)25-13-15-7-10-24-18(23)11-15/h2-3,5-7,10-11,25H,4,8-9,12-13H2,1H3,(H2,23,24)(H,26,29)(H,27,28).
What are the key properties of 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide?
8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide has a molecular weight of 407.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-amino-4-pyridinyl)methylamino]-N-(2-methylphenyl)-6-oxo-5-azaspiro[3.5]non-7-ene-7-carbothioamide is sourced from PubChem (CID 154674292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).