1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea

C16H17FN2S — CID 19679914

IUPAC1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc(F)cc2C)c1
InChIInChI=1S/C16H17FN2S/c1-10-6-11(2)8-14(7-10)18-16(20)19-15-5-4-13(17)9-12(15)3/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyKTXVROOBZZDSLB-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.56
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea

1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea (PubChem CID 19679914) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
PubChem CID19679914
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc(F)cc2C)c1
InChIInChI=1S/C16H17FN2S/c1-10-6-11(2)8-14(7-10)18-16(20)19-15-5-4-13(17)9-12(15)3/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyKTXVROOBZZDSLB-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-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
(4-fluoro-2-methylphenyl)thiourea
CID 28888222
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924144
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethylphenyl)thiourea
CID 53489310
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea (CID 19679914) is 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea is Cc1cc(C)cc(NC(=S)Nc2ccc(F)cc2C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The InChIKey is KTXVROOBZZDSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-10-6-11(2)8-14(7-10)18-16(20)19-15-5-4-13(17)9-12(15)3/h4-9H,1-3H3,(H2,18,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea?
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)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-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 19679914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).