6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C20H23FN4OS — CID 78905324

IUPAC6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C20H23FN4OS/c1-12(2)25(3)11-14-7-5-4-6-13(14)10-22-19(26)16-8-15(21)9-17-18(16)24-20(27)23-17/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H2,23,24,27)
InChIKeyDRTIVZIFMSMRLX-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.13
Rot. Bonds6

About 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78905324) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78905324
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC Name6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C20H23FN4OS/c1-12(2)25(3)11-14-7-5-4-6-13(14)10-22-19(26)16-8-15(21)9-17-18(16)24-20(27)23-17/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H2,23,24,27)
InChIKeyDRTIVZIFMSMRLX-UHFFFAOYSA-N
XLogP4.13
TPSA63.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 46474128
6-fluoro-N-methyl-N-propan-2-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 96569857
6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905187
2-amino-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide;dihydrochloride
CID 119946480
4-bromo-2-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 55837884
N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 111115750
6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905477
2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide
CID 46455730
3-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 46470339
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-naphthalen-2-ylacetamide
CID 46455853
4-(difluoromethylsulfonyl)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 55694979
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903767

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78905324) is 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CC(C)N(C)Cc1ccccc1CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is DRTIVZIFMSMRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c1-12(2)25(3)11-14-7-5-4-6-13(14)10-22-19(26)16-8-15(21)9-17-18(16)24-20(27)23-17/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H2,23,24,27).
What are the key properties of 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78905324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).