N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C18H18FN3O3S — CID 78903767

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)cc1OC
InChIInChI=1S/C18H18FN3O3S/c1-24-14-4-3-10(7-15(14)25-2)5-6-20-17(23)12-8-11(19)9-13-16(12)22-18(26)21-13/h3-4,7-9H,5-6H2,1-2H3,(H,20,23)(H2,21,22,26)
InChIKeyGHUHQDMQHFRKMI-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.35
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903767) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903767
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)cc1OC
InChIInChI=1S/C18H18FN3O3S/c1-24-14-4-3-10(7-15(14)25-2)5-6-20-17(23)12-8-11(19)9-13-16(12)22-18(26)21-13/h3-4,7-9H,5-6H2,1-2H3,(H,20,23)(H2,21,22,26)
InChIKeyGHUHQDMQHFRKMI-UHFFFAOYSA-N
XLogP3.35
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903908
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-4-carboxamide
CID 110701203
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31116362
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-fluoro-2-methylbenzamide
CID 60618472
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46422325
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-1H-indole-3-carboxamide
CID 113206560

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903767) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is COc1ccc(CCNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is GHUHQDMQHFRKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-24-14-4-3-10(7-15(14)25-2)5-6-20-17(23)12-8-11(19)9-13-16(12)22-18(26)21-13/h3-4,7-9H,5-6H2,1-2H3,(H,20,23)(H2,21,22,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).