1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione

C19H21F2N3O2S — CID 27082496

IUPAC1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
SMILESCOc1cc(CN(C)Cn2c(=S)n(C)c3ccccc32)ccc1OC(F)F
InChIInChI=1S/C19H21F2N3O2S/c1-22(11-13-8-9-16(26-18(20)21)17(10-13)25-3)12-24-15-7-5-4-6-14(15)23(2)19(24)27/h4-10,18H,11-12H2,1-3H3
InChIKeyQRTHWCPZRGBWBX-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.41
Rot. Bonds7

About 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione

1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione (PubChem CID 27082496) has the molecular formula C19H21F2N3O2S and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione.

Molecular Properties

Compound Name1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
PubChem CID27082496
Molecular FormulaC19H21F2N3O2S
Molecular Weight393.46 g/mol
Exact Mass393.13
IUPAC Name1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
SMILESCOc1cc(CN(C)Cn2c(=S)n(C)c3ccccc32)ccc1OC(F)F
InChIInChI=1S/C19H21F2N3O2S/c1-22(11-13-8-9-16(26-18(20)21)17(10-13)25-3)12-24-15-7-5-4-6-14(15)23(2)19(24)27/h4-10,18H,11-12H2,1-3H3
InChIKeyQRTHWCPZRGBWBX-UHFFFAOYSA-N
XLogP4.41
TPSA31.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 29429707
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
(1S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119817
(1R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119815
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 30208341
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,1-dimethyl-2-oxoquinoline-4-carboxamide
CID 55754801
(1R)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 39973149
1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione
CID 18141973
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-phenylpropanamide
CID 46429061
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 32755093
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 27082474

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione?
The IUPAC name of 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione (CID 27082496) is 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione.
What is the SMILES notation for 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione?
The canonical SMILES for 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione is COc1cc(CN(C)Cn2c(=S)n(C)c3ccccc32)ccc1OC(F)F.
What is the InChIKey of 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione?
The InChIKey is QRTHWCPZRGBWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2S/c1-22(11-13-8-9-16(26-18(20)21)17(10-13)25-3)12-24-15-7-5-4-6-14(15)23(2)19(24)27/h4-10,18H,11-12H2,1-3H3.
What are the key properties of 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione?
1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione has a molecular weight of 393.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione is sourced from PubChem (CID 27082496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).