N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide

C19H20N4OS — CID 110523066

IUPACN-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
SMILESCc1ccccc1/C=N\NC(=O)c1ccc2nc(SC(C)C)[nH]c2c1
InChIInChI=1S/C19H20N4OS/c1-12(2)25-19-21-16-9-8-14(10-17(16)22-19)18(24)23-20-11-15-7-5-4-6-13(15)3/h4-12H,1-3H3,(H,21,22)(H,23,24)/b20-11-
InChIKeyLZKJQSNKRGVMKL-JAIQZWGSSA-N
MW352.46 g/mol
LogP4.14
Rot. Bonds5

About N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide

N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide (PubChem CID 110523066) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
PubChem CID110523066
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
SMILESCc1ccccc1/C=N\NC(=O)c1ccc2nc(SC(C)C)[nH]c2c1
InChIInChI=1S/C19H20N4OS/c1-12(2)25-19-21-16-9-8-14(10-17(16)22-19)18(24)23-20-11-15-7-5-4-6-13(15)3/h4-12H,1-3H3,(H,21,22)(H,23,24)/b20-11-
InChIKeyLZKJQSNKRGVMKL-JAIQZWGSSA-N
XLogP4.14
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(Z)-(4-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
CID 110523076
3,4-dihydroxy-N-[(2-methylphenyl)methylideneamino]benzamide
CID 794492
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
CID 110523018
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide
CID 89308108
N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992
2-methyl-N-(pyridin-2-ylmethylideneamino)-3H-benzimidazole-5-carboxamide
CID 693866
2-benzyl-N-[(Z)-(2-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526607
4-benzamido-N-[(2-methylphenyl)methylideneamino]benzamide
CID 3285484
2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526685
6-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511130
2-benzyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526681

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide (CID 110523066) is N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide is Cc1ccccc1/C=N\NC(=O)c1ccc2nc(SC(C)C)[nH]c2c1.
What is the InChIKey of N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide?
The InChIKey is LZKJQSNKRGVMKL-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12(2)25-19-21-16-9-8-14(10-17(16)22-19)18(24)23-20-11-15-7-5-4-6-13(15)3/h4-12H,1-3H3,(H,21,22)(H,23,24)/b20-11-.
What are the key properties of N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide?
N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110523066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).