1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea

C18H21FN2S — CID 19675102

IUPAC1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H21FN2S/c1-3-14-4-8-16(9-5-14)13(2)21-18(22)20-12-15-6-10-17(19)11-7-15/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22)
InChIKeyAJMAIBOMZGOQKJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.11
Rot. Bonds5

About 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea

1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 19675102) has the molecular formula C18H21FN2S and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID19675102
Molecular FormulaC18H21FN2S
Molecular Weight316.44 g/mol
Exact Mass316.14
IUPAC Name1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H21FN2S/c1-3-14-4-8-16(9-5-14)13(2)21-18(22)20-12-15-6-10-17(19)11-7-15/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22)
InChIKeyAJMAIBOMZGOQKJ-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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

N,N'-Dibenzylthiourea
CID 838375
N-isopropyl-N'-tritylthiourea
CID 2828021
1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea
CID 714760
1-Benzyl-5-phenethyl-1,3,5-triazinane-2-thione
CID 751710
5-Benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione
CID 3546588
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 6518494
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
1-Cyclohexyl-3-(1-phenyl-ethyl)-thiourea
CID 2788079
1,3-Bis(2-phenylethyl)thiourea
CID 799650
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea (CID 19675102) is 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea is CCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is AJMAIBOMZGOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-3-14-4-8-16(9-5-14)13(2)21-18(22)20-12-15-6-10-17(19)11-7-15/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 316.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 19675102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).