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

C18H21FN2S — CID 133216307

IUPAC1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea
SMILESCCC(NC(=S)Nc1cccc(F)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H21FN2S/c1-4-17(14-9-8-12(2)13(3)10-14)21-18(22)20-16-7-5-6-15(19)11-16/h5-11,17H,4H2,1-3H3,(H2,20,21,22)
InChIKeyBRKLNQFXTVNDJM-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.88
Rot. Bonds4

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

1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea (PubChem CID 133216307) has the molecular formula C18H21FN2S and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea
PubChem CID133216307
Molecular FormulaC18H21FN2S
Molecular Weight316.44 g/mol
Exact Mass316.14
IUPAC Name1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea
SMILESCCC(NC(=S)Nc1cccc(F)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H21FN2S/c1-4-17(14-9-8-12(2)13(3)10-14)21-18(22)20-16-7-5-6-15(19)11-16/h5-11,17H,4H2,1-3H3,(H2,20,21,22)
InChIKeyBRKLNQFXTVNDJM-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
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)propyl]-3-(3-fluorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methylphenyl)thiourea
CID 100730538
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
1-(3-fluorophenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100745009
1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea
CID 133216449
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)propyl]thiourea
CID 100731065
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 133216504
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100731749
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
CID 100731504
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea (CID 133216307) is 1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea is CCC(NC(=S)Nc1cccc(F)c1)c1ccc(C)c(C)c1.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is BRKLNQFXTVNDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-4-17(14-9-8-12(2)13(3)10-14)21-18(22)20-16-7-5-6-15(19)11-16/h5-11,17H,4H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea?
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 316.44 g/mol, XLogP of 4.88, 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)propyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 133216307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).