2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate

C24H21F2N3O2S2 — CID 10885389

IUPAC2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate
SMILESCc1c(CSc2nc3ccccc3[nH]2)cccc1SCCOC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C24H21F2N3O2S2/c1-15-16(14-33-23-28-20-6-2-3-7-21(20)29-23)5-4-8-22(15)32-12-11-31-24(30)27-17-9-10-18(25)19(26)13-17/h2-10,13H,11-12,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyHIOKYXKMRGHNJV-UHFFFAOYSA-N
MW485.58 g/mol
LogP6.78
Rot. Bonds8

About 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate

2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate (PubChem CID 10885389) has the molecular formula C24H21F2N3O2S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate
PubChem CID10885389
Molecular FormulaC24H21F2N3O2S2
Molecular Weight485.58 g/mol
Exact Mass485.10
IUPAC Name2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate
SMILESCc1c(CSc2nc3ccccc3[nH]2)cccc1SCCOC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C24H21F2N3O2S2/c1-15-16(14-33-23-28-20-6-2-3-7-21(20)29-23)5-4-8-22(15)32-12-11-31-24(30)27-17-9-10-18(25)19(26)13-17/h2-10,13H,11-12,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyHIOKYXKMRGHNJV-UHFFFAOYSA-N
XLogP6.78
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10186269
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1-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]-3-phenylurea
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CID 10481800
4-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]morpholine
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2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-phenylcarbamate
CID 9933429
2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole
CID 10342784
2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 10969942
2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 9803247
2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethanamine
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2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate?
The IUPAC name of 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate (CID 10885389) is 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate is Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCOC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate?
The InChIKey is HIOKYXKMRGHNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S2/c1-15-16(14-33-23-28-20-6-2-3-7-21(20)29-23)5-4-8-22(15)32-12-11-31-24(30)27-17-9-10-18(25)19(26)13-17/h2-10,13H,11-12,14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate?
2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate has a molecular weight of 485.58 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl N-(3,4-difluorophenyl)carbamate is sourced from PubChem (CID 10885389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).