2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine

C13H13Cl2N3S — CID 16556344

IUPAC2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine
SMILESNn1cc(-c2ccccc2)nc1SCC1CC1(Cl)Cl
InChIInChI=1S/C13H13Cl2N3S/c14-13(15)6-10(13)8-19-12-17-11(7-18(12)16)9-4-2-1-3-5-9/h1-5,7,10H,6,8,16H2
InChIKeyJUZPYEFPAZLNAY-UHFFFAOYSA-N
MW314.24 g/mol
LogP3.55
Rot. Bonds4

About 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine

2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine (PubChem CID 16556344) has the molecular formula C13H13Cl2N3S and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine.

Molecular Properties

Compound Name2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine
PubChem CID16556344
Molecular FormulaC13H13Cl2N3S
Molecular Weight314.24 g/mol
Exact Mass313.02
IUPAC Name2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine
SMILESNn1cc(-c2ccccc2)nc1SCC1CC1(Cl)Cl
InChIInChI=1S/C13H13Cl2N3S/c14-13(15)6-10(13)8-19-12-17-11(7-18(12)16)9-4-2-1-3-5-9/h1-5,7,10H,6,8,16H2
InChIKeyJUZPYEFPAZLNAY-UHFFFAOYSA-N
XLogP3.55
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine?
The IUPAC name of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine (CID 16556344) is 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine.
What is the SMILES notation for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine?
The canonical SMILES for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine is Nn1cc(-c2ccccc2)nc1SCC1CC1(Cl)Cl.
What is the InChIKey of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine?
The InChIKey is JUZPYEFPAZLNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3S/c14-13(15)6-10(13)8-19-12-17-11(7-18(12)16)9-4-2-1-3-5-9/h1-5,7,10H,6,8,16H2.
What are the key properties of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine?
2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine has a molecular weight of 314.24 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine is sourced from PubChem (CID 16556344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).