formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine

C16H20F3N3O2S — CID 154909430

IUPACformic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine
SMILESCn1c(CNC2CCCSC2)nc2cc(C(F)(F)F)ccc21.O=CO
InChIInChI=1S/C15H18F3N3S.CH2O2/c1-21-13-5-4-10(15(16,17)18)7-12(13)20-14(21)8-19-11-3-2-6-22-9-11;2-1-3/h4-5,7,11,19H,2-3,6,8-9H2,1H3;1H,(H,2,3)
InChIKeyBPYBHBRGRJDUNI-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.28
Rot. Bonds3

About formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine

formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine (PubChem CID 154909430) has the molecular formula C16H20F3N3O2S and a molecular weight of 375.42 g/mol. Its IUPAC name is formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine.

Molecular Properties

Compound Nameformic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine
PubChem CID154909430
Molecular FormulaC16H20F3N3O2S
Molecular Weight375.42 g/mol
Exact Mass375.12
IUPAC Nameformic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine
SMILESCn1c(CNC2CCCSC2)nc2cc(C(F)(F)F)ccc21.O=CO
InChIInChI=1S/C15H18F3N3S.CH2O2/c1-21-13-5-4-10(15(16,17)18)7-12(13)20-14(21)8-19-11-3-2-6-22-9-11;2-1-3/h4-5,7,11,19H,2-3,6,8-9H2,1H3;1H,(H,2,3)
InChIKeyBPYBHBRGRJDUNI-UHFFFAOYSA-N
XLogP3.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclopropanamine
CID 80711654
N-[2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]cyclopropanamine
CID 81455530
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
CID 118782599
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]oxolane-3-carboxamide
CID 118778674
2-[(dimethylsulfamoylamino)methyl]-1-methyl-5-(trifluoromethyl)benzimidazole
CID 131948620
N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine
CID 122559427
(3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine
CID 124616836
3-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexan-1-ol
CID 63002126
N-[(5-bromo-1-methylbenzimidazol-2-yl)methyl]cyclopropanamine
CID 60836537
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310390
(3R)-1-ethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 97151495

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine?
The IUPAC name of formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine (CID 154909430) is formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine.
What is the SMILES notation for formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine?
The canonical SMILES for formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine is Cn1c(CNC2CCCSC2)nc2cc(C(F)(F)F)ccc21.O=CO.
What is the InChIKey of formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine?
The InChIKey is BPYBHBRGRJDUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3S.CH2O2/c1-21-13-5-4-10(15(16,17)18)7-12(13)20-14(21)8-19-11-3-2-6-22-9-11;2-1-3/h4-5,7,11,19H,2-3,6,8-9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine?
formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine has a molecular weight of 375.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine is sourced from PubChem (CID 154909430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).