1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea

C20H25FN2S — CID 17264329

IUPAC1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCC(C)c1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H25FN2S/c1-4-14(2)17-7-9-18(10-8-17)15(3)23-20(24)22-13-16-5-11-19(21)12-6-16/h5-12,14-15H,4,13H2,1-3H3,(H2,22,23,24)
InChIKeyMLLCULQTRUENTM-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.06
Rot. Bonds6

About 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea

1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 17264329) has the molecular formula C20H25FN2S and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID17264329
Molecular FormulaC20H25FN2S
Molecular Weight344.50 g/mol
Exact Mass344.17
IUPAC Name1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCC(C)c1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H25FN2S/c1-4-14(2)17-7-9-18(10-8-17)15(3)23-20(24)22-13-16-5-11-19(21)12-6-16/h5-12,14-15H,4,13H2,1-3H3,(H2,22,23,24)
InChIKeyMLLCULQTRUENTM-UHFFFAOYSA-N
XLogP5.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea with MolForge

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Related Compounds

N,N'-Dibenzylthiourea
CID 838375
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
N-isopropyl-N'-tritylthiourea
CID 2828021
1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea
CID 714760
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 6518494
1-Cyclohexyl-3-(1-phenyl-ethyl)-thiourea
CID 2788079
4,6-Diphenyl-1,2,3,4-tetrahydropyrimidine-2-thione
CID 2725891
N,N-dimethyl-N'-(4-methylbenzyl)thiourea
CID 2737949
1-Cyclohexyl-3-(4-methylbenzyl)thiourea
CID 4646958
1-[1-(2,5-Dimethylphenyl)ethyl]-3-(4-fluorobenzyl)thiourea
CID 17283315
1-Benzyl-3-(4-phenylbutyl)thiourea
CID 19650185
1-Cyclohexyl-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675085

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea (CID 17264329) is 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea is CCC(C)c1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is MLLCULQTRUENTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2S/c1-4-14(2)17-7-9-18(10-8-17)15(3)23-20(24)22-13-16-5-11-19(21)12-6-16/h5-12,14-15H,4,13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 344.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 17264329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).