2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide

C18H18N4O4S — CID 110522957

IUPAC2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)cc(OC)c1OC
InChIInChI=1S/C18H18N4O4S/c1-24-14-6-10(7-15(25-2)16(14)26-3)9-19-22-17(23)11-4-5-12-13(8-11)21-18(27)20-12/h4-9H,1-3H3,(H,22,23)(H2,20,21,27)/b19-9-
InChIKeyMDRJTEDHGSSUIH-OCKHKDLRSA-N
MW386.43 g/mol
LogP3.02
Rot. Bonds6

About 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide

2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 110522957) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID110522957
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)cc(OC)c1OC
InChIInChI=1S/C18H18N4O4S/c1-24-14-6-10(7-15(25-2)16(14)26-3)9-19-22-17(23)11-4-5-12-13(8-11)21-18(27)20-12/h4-9H,1-3H3,(H,22,23)(H2,20,21,27)/b19-9-
InChIKeyMDRJTEDHGSSUIH-OCKHKDLRSA-N
XLogP3.02
TPSA100.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522849
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110337304
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522852
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522825
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 136874336
N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522961
3-iodo-4-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6117559
N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522965
2-(4-methoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838451
2-(2-hydroxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781361

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide (CID 110522957) is 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide is COc1cc(/C=N\NC(=O)c2ccc3[nH]c(=S)[nH]c3c2)cc(OC)c1OC.
What is the InChIKey of 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is MDRJTEDHGSSUIH-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-24-14-6-10(7-15(25-2)16(14)26-3)9-19-22-17(23)11-4-5-12-13(8-11)21-18(27)20-12/h4-9H,1-3H3,(H,22,23)(H2,20,21,27)/b19-9-.
What are the key properties of 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide?
2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 110522957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).