1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea

C16H17FN2S — CID 3624960

IUPAC1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)Nc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C16H17FN2S/c1-10-8-11(2)15(12(3)9-10)19-16(20)18-14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyHHTITUNBJJLSLQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.56
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea

1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 3624960) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID3624960
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)Nc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C16H17FN2S/c1-10-8-11(2)15(12(3)9-10)19-16(20)18-14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyHHTITUNBJJLSLQ-UHFFFAOYSA-N
XLogP4.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea
CID 20787802
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1,3-bis(2,4,6-trimethylphenyl)thiourea
CID 2307469
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)thiourea
CID 910357
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 27869376
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679914
1-(5-fluoro-2-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53489169
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
N-(4-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399620

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 3624960) is 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)Nc2ccc(F)cc2)c(C)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is HHTITUNBJJLSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-10-8-11(2)15(12(3)9-10)19-16(20)18-14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H2,18,19,20).
What are the key properties of 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 288.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 3624960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).