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

C15H14ClFN2S — CID 84836162

IUPAC1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2S/c1-10(11-2-6-13(17)7-3-11)18-15(20)19-14-8-4-12(16)5-9-14/h2-10H,1H3,(H2,18,19,20)
InChIKeyGBDUMNMDPSQWME-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.53
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea (PubChem CID 84836162) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
PubChem CID84836162
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2S/c1-10(11-2-6-13(17)7-3-11)18-15(20)19-14-8-4-12(16)5-9-14/h2-10H,1H3,(H2,18,19,20)
InChIKeyGBDUMNMDPSQWME-UHFFFAOYSA-N
XLogP4.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.53
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

4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8655758
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133215356
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
CID 127072457

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea (CID 84836162) is 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea is CC(NC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is GBDUMNMDPSQWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-10(11-2-6-13(17)7-3-11)18-15(20)19-14-8-4-12(16)5-9-14/h2-10H,1H3,(H2,18,19,20).
What are the key properties of 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea?
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 308.81 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 84836162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).