N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C20H20F3N5OS — CID 134429288

IUPACN-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1ccc2nc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c2c1
InChIInChI=1S/C20H20F3N5OS/c1-29-15-5-6-16-17(12-15)25-18(24-16)26-19(30)28-9-7-27(8-10-28)14-4-2-3-13(11-14)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H2,24,25,26,30)
InChIKeyUQFAHACZKFTSIL-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.11
Rot. Bonds3

About N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 134429288) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID134429288
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC NameN-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1ccc2nc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c2c1
InChIInChI=1S/C20H20F3N5OS/c1-29-15-5-6-16-17(12-15)25-18(24-16)26-19(30)28-9-7-27(8-10-28)14-4-2-3-13(11-14)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H2,24,25,26,30)
InChIKeyUQFAHACZKFTSIL-UHFFFAOYSA-N
XLogP4.11
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide 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

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5304428
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 3856501
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 53257102
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
[2-(2,4-dimethoxyphenyl)-6-methylquinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42749997
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate
CID 19654982

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 134429288) is N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is COc1ccc2nc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c2c1.
What is the InChIKey of N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is UQFAHACZKFTSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-29-15-5-6-16-17(12-15)25-18(24-16)26-19(30)28-9-7-27(8-10-28)14-4-2-3-13(11-14)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H2,24,25,26,30).
What are the key properties of N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 435.48 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134429288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).