N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide

C25H31ClF3N3OSSi — CID 140752387

IUPACN-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide
SMILESCC(C)[Si](OCCc1nc2c(F)c(F)cc(C(=S)Nc3ccc(F)c(Cl)c3)c2[nH]1)(C(C)C)C(C)C
InChIInChI=1S/C25H31ClF3N3OSSi/c1-13(2)35(14(3)4,15(5)6)33-10-9-21-31-23-17(12-20(28)22(29)24(23)32-21)25(34)30-16-7-8-19(27)18(26)11-16/h7-8,11-15H,9-10H2,1-6H3,(H,30,34)(H,31,32)
InChIKeyPBVFJECLTJDWLQ-UHFFFAOYSA-N
MW542.14 g/mol
LogP8.16
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide

N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide (PubChem CID 140752387) has the molecular formula C25H31ClF3N3OSSi and a molecular weight of 542.14 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide
PubChem CID140752387
Molecular FormulaC25H31ClF3N3OSSi
Molecular Weight542.14 g/mol
Exact Mass541.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide
SMILESCC(C)[Si](OCCc1nc2c(F)c(F)cc(C(=S)Nc3ccc(F)c(Cl)c3)c2[nH]1)(C(C)C)C(C)C
InChIInChI=1S/C25H31ClF3N3OSSi/c1-13(2)35(14(3)4,15(5)6)33-10-9-21-31-23-17(12-20(28)22(29)24(23)32-21)25(34)30-16-7-8-19(27)18(26)11-16/h7-8,11-15H,9-10H2,1-6H3,(H,30,34)(H,31,32)
InChIKeyPBVFJECLTJDWLQ-UHFFFAOYSA-N
XLogP8.16
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.14
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
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N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide (CID 140752387) is N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide is CC(C)[Si](OCCc1nc2c(F)c(F)cc(C(=S)Nc3ccc(F)c(Cl)c3)c2[nH]1)(C(C)C)C(C)C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide?
The InChIKey is PBVFJECLTJDWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N3OSSi/c1-13(2)35(14(3)4,15(5)6)33-10-9-21-31-23-17(12-20(28)22(29)24(23)32-21)25(34)30-16-7-8-19(27)18(26)11-16/h7-8,11-15H,9-10H2,1-6H3,(H,30,34)(H,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide?
N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide has a molecular weight of 542.14 g/mol, XLogP of 8.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide is sourced from PubChem (CID 140752387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).