1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea

C18H21FN2S — CID 100673518

IUPAC1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NCCCc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN2S/c1-13-5-6-14(2)17(12-13)21-18(22)20-11-3-4-15-7-9-16(19)10-8-15/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,22)
InChIKeyPMTCXWPGPHIGQA-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.36
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea

1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea (PubChem CID 100673518) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
PubChem CID100673518
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Name1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NCCCc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN2S/c1-13-5-6-14(2)17(12-13)21-18(22)20-11-3-4-15-7-9-16(19)10-8-15/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,22)
InChIKeyPMTCXWPGPHIGQA-UHFFFAOYSA-N
XLogP4.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100755959
N-[3-(4-fluorophenyl)propyl]-2,4-dimethylbenzamide
CID 100720245
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethylphenyl)thiourea
CID 53489310
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
N-[3-(4-fluorophenyl)propyl]-2-(4-methylphenyl)acetamide
CID 92684324
2-(4-fluorophenyl)-N-[3-(4-methylphenyl)propyl]acetamide
CID 100706292
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea (CID 100673518) is 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea is Cc1ccc(C)c(NC(=S)NCCCc2ccc(F)cc2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea?
The InChIKey is PMTCXWPGPHIGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-13-5-6-14(2)17(12-13)21-18(22)20-11-3-4-15-7-9-16(19)10-8-15/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea?
1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea has a molecular weight of 316.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea is sourced from PubChem (CID 100673518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).