3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline

C9H7Cl2N3S — CID 107779410

IUPAC3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1cc(Cl)c(Sc2ncc[nH]2)c(Cl)c1
InChIInChI=1S/C9H7Cl2N3S/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h1-4H,12H2,(H,13,14)
InChIKeyPKYLSHWCDOHKTI-UHFFFAOYSA-N
MW260.15 g/mol
LogP3.45
Rot. Bonds2

About 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline

3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline (PubChem CID 107779410) has the molecular formula C9H7Cl2N3S and a molecular weight of 260.15 g/mol. Its IUPAC name is 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline
PubChem CID107779410
Molecular FormulaC9H7Cl2N3S
Molecular Weight260.15 g/mol
Exact Mass258.97
IUPAC Name3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1cc(Cl)c(Sc2ncc[nH]2)c(Cl)c1
InChIInChI=1S/C9H7Cl2N3S/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h1-4H,12H2,(H,13,14)
InChIKeyPKYLSHWCDOHKTI-UHFFFAOYSA-N
XLogP3.45
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline?
The IUPAC name of 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline (CID 107779410) is 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline is Nc1cc(Cl)c(Sc2ncc[nH]2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline?
The InChIKey is PKYLSHWCDOHKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h1-4H,12H2,(H,13,14).
What are the key properties of 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline?
3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline has a molecular weight of 260.15 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 107779410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).