(3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol

C10H10ClFN2S — CID 87488656

IUPAC(3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol
SMILESFc1ccc(C(S)C2=NCCN2)cc1Cl
InChIInChI=1S/C10H10ClFN2S/c11-7-5-6(1-2-8(7)12)9(15)10-13-3-4-14-10/h1-2,5,9,15H,3-4H2,(H,13,14)
InChIKeyDRSGMMNLRYKGBX-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.45
Rot. Bonds2

About (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol

(3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol (PubChem CID 87488656) has the molecular formula C10H10ClFN2S and a molecular weight of 244.72 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol
PubChem CID87488656
Molecular FormulaC10H10ClFN2S
Molecular Weight244.72 g/mol
Exact Mass244.02
IUPAC Name(3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol
SMILESFc1ccc(C(S)C2=NCCN2)cc1Cl
InChIInChI=1S/C10H10ClFN2S/c11-7-5-6(1-2-8(7)12)9(15)10-13-3-4-14-10/h1-2,5,9,15H,3-4H2,(H,13,14)
InChIKeyDRSGMMNLRYKGBX-UHFFFAOYSA-N
XLogP2.45
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol 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 (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol?
The IUPAC name of (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol (CID 87488656) is (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol is Fc1ccc(C(S)C2=NCCN2)cc1Cl.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol?
The InChIKey is DRSGMMNLRYKGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2S/c11-7-5-6(1-2-8(7)12)9(15)10-13-3-4-14-10/h1-2,5,9,15H,3-4H2,(H,13,14).
What are the key properties of (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol?
(3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol has a molecular weight of 244.72 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanethiol is sourced from PubChem (CID 87488656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).