N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

C20H16N4O2S — CID 110522852

IUPACN-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C20H16N4O2S/c1-26-18-9-7-12-4-2-3-5-14(12)15(18)11-21-24-19(25)13-6-8-16-17(10-13)23-20(27)22-16/h2-11H,1H3,(H,24,25)(H2,22,23,27)/b21-11-
InChIKeyWCMYKLCSJDBCPK-NHDPSOOVSA-N
MW376.44 g/mol
LogP4.15
Rot. Bonds4

About N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 110522852) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID110522852
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC NameN-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C20H16N4O2S/c1-26-18-9-7-12-4-2-3-5-14(12)15(18)11-21-24-19(25)13-6-8-16-17(10-13)23-20(27)22-16/h2-11H,1H3,(H,24,25)(H2,22,23,27)/b21-11-
InChIKeyWCMYKLCSJDBCPK-NHDPSOOVSA-N
XLogP4.15
TPSA82.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.15
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522957
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522825
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215628
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890833
3-(2,5-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4528877
2-chloro-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5396822
N-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-4-methoxybenzamide
CID 126012683
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522849
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methoxybenzamide
CID 110505987
ethyl N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]carbamate
CID 6898993
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 136874336

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (CID 110522852) is N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is COc1ccc2ccccc2c1/C=N\NC(=O)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is WCMYKLCSJDBCPK-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-26-18-9-7-12-4-2-3-5-14(12)15(18)11-21-24-19(25)13-6-8-16-17(10-13)23-20(27)22-16/h2-11H,1H3,(H,24,25)(H2,22,23,27)/b21-11-.
What are the key properties of N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 110522852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).