1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione

C15H16F2N4S2 — CID 86853982

IUPAC1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
SMILESCc1nc(CN(C)Cn2c(=S)n(C(F)F)c3ccccc32)cs1
InChIInChI=1S/C15H16F2N4S2/c1-10-18-11(8-23-10)7-19(2)9-20-12-5-3-4-6-13(12)21(14(16)17)15(20)22/h3-6,8,14H,7,9H2,1-2H3
InChIKeyLOPUTWOXQWECPG-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.42
Rot. Bonds5

About 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione

1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione (PubChem CID 86853982) has the molecular formula C15H16F2N4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
PubChem CID86853982
Molecular FormulaC15H16F2N4S2
Molecular Weight354.45 g/mol
Exact Mass354.08
IUPAC Name1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
SMILESCc1nc(CN(C)Cn2c(=S)n(C(F)F)c3ccccc32)cs1
InChIInChI=1S/C15H16F2N4S2/c1-10-18-11(8-23-10)7-19(2)9-20-12-5-3-4-6-13(12)21(14(16)17)15(20)22/h3-6,8,14H,7,9H2,1-2H3
InChIKeyLOPUTWOXQWECPG-UHFFFAOYSA-N
XLogP4.42
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The IUPAC name of 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione (CID 86853982) is 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The canonical SMILES for 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione is Cc1nc(CN(C)Cn2c(=S)n(C(F)F)c3ccccc32)cs1.
What is the InChIKey of 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
The InChIKey is LOPUTWOXQWECPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4S2/c1-10-18-11(8-23-10)7-19(2)9-20-12-5-3-4-6-13(12)21(14(16)17)15(20)22/h3-6,8,14H,7,9H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione?
1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione has a molecular weight of 354.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione is sourced from PubChem (CID 86853982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).