2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate

C23H35N3O2S — CID 22130037

IUPAC2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
SMILESCCCCCCn1c(CCOC(N)=O)nc(C(C)C)c1Sc1cc(C)cc(C)c1
InChIInChI=1S/C23H35N3O2S/c1-6-7-8-9-11-26-20(10-12-28-23(24)27)25-21(16(2)3)22(26)29-19-14-17(4)13-18(5)15-19/h13-16H,6-12H2,1-5H3,(H2,24,27)
InChIKeyPLUWZEXADJEEIH-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.99
Rot. Bonds11

About 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate

2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate (PubChem CID 22130037) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
PubChem CID22130037
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Name2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
SMILESCCCCCCn1c(CCOC(N)=O)nc(C(C)C)c1Sc1cc(C)cc(C)c1
InChIInChI=1S/C23H35N3O2S/c1-6-7-8-9-11-26-20(10-12-28-23(24)27)25-21(16(2)3)22(26)29-19-14-17(4)13-18(5)15-19/h13-16H,6-12H2,1-5H3,(H2,24,27)
InChIKeyPLUWZEXADJEEIH-UHFFFAOYSA-N
XLogP5.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate
CID 22130718
[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-propylimidazol-2-yl]methyl carbamate
CID 22130587
3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate
CID 22130124
3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate
CID 22130571
2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol
CID 71047725
2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
CID 174340957
2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130544
5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-yl-2-propylimidazole
CID 54181215
[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
CID 89222468
methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate
CID 22131008
2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130221
5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole
CID 18792041

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The IUPAC name of 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate (CID 22130037) is 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate.
What is the SMILES notation for 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The canonical SMILES for 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate is CCCCCCn1c(CCOC(N)=O)nc(C(C)C)c1Sc1cc(C)cc(C)c1.
What is the InChIKey of 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The InChIKey is PLUWZEXADJEEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-6-7-8-9-11-26-20(10-12-28-23(24)27)25-21(16(2)3)22(26)29-19-14-17(4)13-18(5)15-19/h13-16H,6-12H2,1-5H3,(H2,24,27).
What are the key properties of 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate has a molecular weight of 417.62 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethylphenyl)sulfanyl-1-hexyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate is sourced from PubChem (CID 22130037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).