1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea

C16H16ClFN2S — CID 899244

IUPAC1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCc1ccc(F)cc1
InChIInChI=1S/C16H16ClFN2S/c1-11-14(17)3-2-4-15(11)20-16(21)19-10-9-12-5-7-13(18)8-6-12/h2-8H,9-10H2,1H3,(H2,19,20,21)
InChIKeyRQSYXKRSEJUGEF-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.32
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (PubChem CID 899244) has the molecular formula C16H16ClFN2S and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
PubChem CID899244
Molecular FormulaC16H16ClFN2S
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCc1ccc(F)cc1
InChIInChI=1S/C16H16ClFN2S/c1-11-14(17)3-2-4-15(11)20-16(21)19-10-9-12-5-7-13(18)8-6-12/h2-8H,9-10H2,1H3,(H2,19,20,21)
InChIKeyRQSYXKRSEJUGEF-UHFFFAOYSA-N
XLogP4.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea 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 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (CID 899244) is 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is Cc1c(Cl)cccc1NC(=S)NCCc1ccc(F)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is RQSYXKRSEJUGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2S/c1-11-14(17)3-2-4-15(11)20-16(21)19-10-9-12-5-7-13(18)8-6-12/h2-8H,9-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 322.84 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 899244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).