3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide

C17H14F3N5O2S — CID 86665412

IUPAC3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide
SMILESCn1cnc2c(NC(=S)Nc3cc(C(N)=O)ccc3OC(F)(F)F)cccc21
InChIInChI=1S/C17H14F3N5O2S/c1-25-8-22-14-10(3-2-4-12(14)25)23-16(28)24-11-7-9(15(21)26)5-6-13(11)27-17(18,19)20/h2-8H,1H3,(H2,21,26)(H2,23,24,28)
InChIKeyYLLLVIYQOWBVBV-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.38
Rot. Bonds4

About 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide

3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide (PubChem CID 86665412) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide
PubChem CID86665412
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide
SMILESCn1cnc2c(NC(=S)Nc3cc(C(N)=O)ccc3OC(F)(F)F)cccc21
InChIInChI=1S/C17H14F3N5O2S/c1-25-8-22-14-10(3-2-4-12(14)25)23-16(28)24-11-7-9(15(21)26)5-6-13(11)27-17(18,19)20/h2-8H,1H3,(H2,21,26)(H2,23,24,28)
InChIKeyYLLLVIYQOWBVBV-UHFFFAOYSA-N
XLogP3.38
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide (CID 86665412) is 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide is Cn1cnc2c(NC(=S)Nc3cc(C(N)=O)ccc3OC(F)(F)F)cccc21.
What is the InChIKey of 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide?
The InChIKey is YLLLVIYQOWBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c1-25-8-22-14-10(3-2-4-12(14)25)23-16(28)24-11-7-9(15(21)26)5-6-13(11)27-17(18,19)20/h2-8H,1H3,(H2,21,26)(H2,23,24,28).
What are the key properties of 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide?
3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide has a molecular weight of 409.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylbenzimidazol-4-yl)carbamothioylamino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86665412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).