3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide

C16H15N5OS — CID 6735332

IUPAC3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NN=Cc2ccnc3ccccc23)n1C
InChIInChI=1S/C16H15N5OS/c1-21-14(10-18-16(21)23-2)15(22)20-19-9-11-7-8-17-13-6-4-3-5-12(11)13/h3-10H,1-2H3,(H,20,22)
InChIKeyWUKUPLVTMMEECJ-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.45
Rot. Bonds4

About 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide

3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide (PubChem CID 6735332) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide
PubChem CID6735332
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NN=Cc2ccnc3ccccc23)n1C
InChIInChI=1S/C16H15N5OS/c1-21-14(10-18-16(21)23-2)15(22)20-19-9-11-7-8-17-13-6-4-3-5-12(11)13/h3-10H,1-2H3,(H,20,22)
InChIKeyWUKUPLVTMMEECJ-UHFFFAOYSA-N
XLogP2.45
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(E)-quinolin-4-ylmethylideneamino]carbamate
CID 5354484
N-[(2-chlorophenyl)methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]-3-methylimidazole-4-carboxamide
CID 2821345
3-phenyl-N-[(E)-quinolin-4-ylmethylideneamino]-1H-indole-2-carboxamide
CID 10157205
N-(quinolin-4-ylmethylideneamino)formamide
CID 73233132
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 137133430
N-methyl-1-quinolin-4-ylmethanimine
CID 119086177
4-methoxy-N-(quinolin-5-ylmethylideneamino)benzamide
CID 172709506
3-(furan-2-yl)-N-(quinolin-4-ylmethylideneamino)prop-2-enamide
CID 6734706
2-[(2E)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid
CID 20846182
4-[(2Z)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoate
CID 7732012
N-[(4-methoxynaphthalen-1-yl)methylideneamino]pyridine-4-carboxamide
CID 904375
4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 5434440

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide?
The IUPAC name of 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide (CID 6735332) is 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide.
What is the SMILES notation for 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide?
The canonical SMILES for 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide is CSc1ncc(C(=O)NN=Cc2ccnc3ccccc23)n1C.
What is the InChIKey of 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide?
The InChIKey is WUKUPLVTMMEECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-21-14(10-18-16(21)23-2)15(22)20-19-9-11-7-8-17-13-6-4-3-5-12(11)13/h3-10H,1-2H3,(H,20,22).
What are the key properties of 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide?
3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanyl-N-(quinolin-4-ylmethylideneamino)imidazole-4-carboxamide is sourced from PubChem (CID 6735332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).