1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea

C14H21FN2S — CID 115687436

IUPAC1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea
SMILESCc1cc(CNC(=S)NCC(C)C)cc(C)c1F
InChIInChI=1S/C14H21FN2S/c1-9(2)7-16-14(18)17-8-12-5-10(3)13(15)11(4)6-12/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18)
InChIKeyCUXIHGDEQNRWEY-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.06
Rot. Bonds4

About 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea

1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 115687436) has the molecular formula C14H21FN2S and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID115687436
Molecular FormulaC14H21FN2S
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea
SMILESCc1cc(CNC(=S)NCC(C)C)cc(C)c1F
InChIInChI=1S/C14H21FN2S/c1-9(2)7-16-14(18)17-8-12-5-10(3)13(15)11(4)6-12/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18)
InChIKeyCUXIHGDEQNRWEY-UHFFFAOYSA-N
XLogP3.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.06
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-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115593160
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114898789
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 113254028
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 82850908
1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
CID 115583610
1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 103773082
4-(4-fluoro-3,5-dimethylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303435
1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 115662463
1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115596908
1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea
CID 86082414

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea (CID 115687436) is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea is Cc1cc(CNC(=S)NCC(C)C)cc(C)c1F.
What is the InChIKey of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is CUXIHGDEQNRWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2S/c1-9(2)7-16-14(18)17-8-12-5-10(3)13(15)11(4)6-12/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea?
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 268.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115687436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).