1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea

C11H12ClFN2S — CID 935362

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2S/c1-7(2)6-14-11(16)15-8-3-4-10(13)9(12)5-8/h3-5H,1,6H2,2H3,(H2,14,15,16)
InChIKeyDAUHRABPDNMTSA-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.34
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 935362) has the molecular formula C11H12ClFN2S and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID935362
Molecular FormulaC11H12ClFN2S
Molecular Weight258.75 g/mol
Exact Mass258.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2S/c1-7(2)6-14-11(16)15-8-3-4-10(13)9(12)5-8/h3-5H,1,6H2,2H3,(H2,14,15,16)
InChIKeyDAUHRABPDNMTSA-UHFFFAOYSA-N
XLogP3.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea (CID 935362) is 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is DAUHRABPDNMTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2S/c1-7(2)6-14-11(16)15-8-3-4-10(13)9(12)5-8/h3-5H,1,6H2,2H3,(H2,14,15,16).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 258.75 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 935362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).