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

C21H29N3O2S — CID 22130835

IUPAC2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
SMILESCc1cc(C)cc(Sc2c(C(C)C)nc(CCOC(N)=O)n2CC2CC2)c1
InChIInChI=1S/C21H29N3O2S/c1-13(2)19-20(27-17-10-14(3)9-15(4)11-17)24(12-16-5-6-16)18(23-19)7-8-26-21(22)25/h9-11,13,16H,5-8,12H2,1-4H3,(H2,22,25)
InChIKeyYACCBFWKQKBVKN-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.82
Rot. Bonds8

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

2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate (PubChem CID 22130835) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
PubChem CID22130835
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
SMILESCc1cc(C)cc(Sc2c(C(C)C)nc(CCOC(N)=O)n2CC2CC2)c1
InChIInChI=1S/C21H29N3O2S/c1-13(2)19-20(27-17-10-14(3)9-15(4)11-17)24(12-16-5-6-16)18(23-19)7-8-26-21(22)25/h9-11,13,16H,5-8,12H2,1-4H3,(H2,22,25)
InChIKeyYACCBFWKQKBVKN-UHFFFAOYSA-N
XLogP4.82
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The IUPAC name of 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate (CID 22130835) is 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate is Cc1cc(C)cc(Sc2c(C(C)C)nc(CCOC(N)=O)n2CC2CC2)c1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The InChIKey is YACCBFWKQKBVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-13(2)19-20(27-17-10-14(3)9-15(4)11-17)24(12-16-5-6-16)18(23-19)7-8-26-21(22)25/h9-11,13,16H,5-8,12H2,1-4H3,(H2,22,25).
What are the key properties of 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate has a molecular weight of 387.55 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate is sourced from PubChem (CID 22130835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).