1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea

C18H21FN2S — CID 17263012

IUPAC1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2S/c1-3-14-6-5-7-15(4-2)17(14)21-18(22)20-12-13-8-10-16(19)11-9-13/h5-11H,3-4,12H2,1-2H3,(H2,20,21,22)
InChIKeyOVSHOOMPWYURJP-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.44
Rot. Bonds5

About 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea

1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 17263012) has the molecular formula C18H21FN2S and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID17263012
Molecular FormulaC18H21FN2S
Molecular Weight316.44 g/mol
Exact Mass316.14
IUPAC Name1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2S/c1-3-14-6-5-7-15(4-2)17(14)21-18(22)20-12-13-8-10-16(19)11-9-13/h5-11H,3-4,12H2,1-2H3,(H2,20,21,22)
InChIKeyOVSHOOMPWYURJP-UHFFFAOYSA-N
XLogP4.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.44
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-(2,6-diethylphenyl)-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
CID 4670050
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(2,6-diethylphenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea
CID 4220236
1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4292478
1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19679756
N-(2,6-diethylphenyl)-2-[2-(4-fluorophenyl)ethylamino]acetamide
CID 109000450
3-(2,6-diethylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 109024995
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-amino-3-[2-(aminomethyl)-6-ethylphenyl]thiourea
CID 174777276
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385
N-(2,6-diethylphenyl)-2,4-difluorobenzamide
CID 2495338

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 17263012) is 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea is CCc1cccc(CC)c1NC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is OVSHOOMPWYURJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-3-14-6-5-7-15(4-2)17(14)21-18(22)20-12-13-8-10-16(19)11-9-13/h5-11H,3-4,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 316.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 17263012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).