1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea

C16H17FN2S — CID 78752939

IUPAC1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H17FN2S/c1-11-3-9-15(10-4-11)19-16(20)18-12(2)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3,(H2,18,19,20)
InChIKeyNYVUOSYQOQVDOW-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.18
Rot. Bonds3

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

1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea (PubChem CID 78752939) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
PubChem CID78752939
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H17FN2S/c1-11-3-9-15(10-4-11)19-16(20)18-12(2)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3,(H2,18,19,20)
InChIKeyNYVUOSYQOQVDOW-UHFFFAOYSA-N
XLogP4.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.18
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-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
CID 133215308
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648
1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133215356
N-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioylamino]phenyl]-2-methoxybenzamide
CID 20847106
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 78708992
1-(4-fluorophenyl)-3-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
CID 9097432
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea (CID 78752939) is 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is NYVUOSYQOQVDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-11-3-9-15(10-4-11)19-16(20)18-12(2)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3,(H2,18,19,20).
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea?
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 288.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 78752939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).