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

C20H25Cl2N3O2S — CID 22130124

IUPAC3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate
SMILESCC(C)c1nc(CCCOC(N)=O)n(CC2CC2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H25Cl2N3O2S/c1-12(2)18-19(28-16-9-14(21)8-15(22)10-16)25(11-13-5-6-13)17(24-18)4-3-7-27-20(23)26/h8-10,12-13H,3-7,11H2,1-2H3,(H2,23,26)
InChIKeyNCLKSRFPECYWRZ-UHFFFAOYSA-N
MW442.41 g/mol
LogP5.90
Rot. Bonds9

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

3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate (PubChem CID 22130124) has the molecular formula C20H25Cl2N3O2S and a molecular weight of 442.41 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate
PubChem CID22130124
Molecular FormulaC20H25Cl2N3O2S
Molecular Weight442.41 g/mol
Exact Mass441.10
IUPAC Name3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate
SMILESCC(C)c1nc(CCCOC(N)=O)n(CC2CC2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H25Cl2N3O2S/c1-12(2)18-19(28-16-9-14(21)8-15(22)10-16)25(11-13-5-6-13)17(24-18)4-3-7-27-20(23)26/h8-10,12-13H,3-7,11H2,1-2H3,(H2,23,26)
InChIKeyNCLKSRFPECYWRZ-UHFFFAOYSA-N
XLogP5.90
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate?
The IUPAC name of 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate (CID 22130124) is 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate?
The canonical SMILES for 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate is CC(C)c1nc(CCCOC(N)=O)n(CC2CC2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate?
The InChIKey is NCLKSRFPECYWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S/c1-12(2)18-19(28-16-9-14(21)8-15(22)10-16)25(11-13-5-6-13)17(24-18)4-3-7-27-20(23)26/h8-10,12-13H,3-7,11H2,1-2H3,(H2,23,26).
What are the key properties of 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate?
3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate has a molecular weight of 442.41 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate is sourced from PubChem (CID 22130124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).