1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea

C18H21FN2S — CID 17383728

IUPAC1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H21FN2S/c1-12-4-7-16(10-13(12)2)14(3)21-18(22)20-11-15-5-8-17(19)9-6-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22)
InChIKeyOOWLWBJLTYJHEZ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.17
Rot. Bonds4

About 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea

1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 17383728) has the molecular formula C18H21FN2S and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID17383728
Molecular FormulaC18H21FN2S
Molecular Weight316.44 g/mol
Exact Mass316.14
IUPAC Name1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H21FN2S/c1-12-4-7-16(10-13(12)2)14(3)21-18(22)20-11-15-5-8-17(19)9-6-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22)
InChIKeyOOWLWBJLTYJHEZ-UHFFFAOYSA-N
XLogP4.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]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-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea (CID 17383728) is 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea is Cc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is OOWLWBJLTYJHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-12-4-7-16(10-13(12)2)14(3)21-18(22)20-11-15-5-8-17(19)9-6-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 316.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 17383728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).