1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea

C14H11ClF2N2S — CID 53364922

IUPAC1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
SMILESCc1c(F)cccc1NC(=S)Nc1cccc(Cl)c1F
InChIInChI=1S/C14H11ClF2N2S/c1-8-10(16)5-3-6-11(8)18-14(20)19-12-7-2-4-9(15)13(12)17/h2-7H,1H3,(H2,18,19,20)
InChIKeyOHXSIJJQHWYFAB-UHFFFAOYSA-N
MW312.77 g/mol
LogP4.74
Rot. Bonds2

About 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea

1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea (PubChem CID 53364922) has the molecular formula C14H11ClF2N2S and a molecular weight of 312.77 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
PubChem CID53364922
Molecular FormulaC14H11ClF2N2S
Molecular Weight312.77 g/mol
Exact Mass312.03
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
SMILESCc1c(F)cccc1NC(=S)Nc1cccc(Cl)c1F
InChIInChI=1S/C14H11ClF2N2S/c1-8-10(16)5-3-6-11(8)18-14(20)19-12-7-2-4-9(15)13(12)17/h2-7H,1H3,(H2,18,19,20)
InChIKeyOHXSIJJQHWYFAB-UHFFFAOYSA-N
XLogP4.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 54.74
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-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365122
1-(5-chloro-2-methoxyphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924090

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea (CID 53364922) is 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea is Cc1c(F)cccc1NC(=S)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea?
The InChIKey is OHXSIJJQHWYFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2S/c1-8-10(16)5-3-6-11(8)18-14(20)19-12-7-2-4-9(15)13(12)17/h2-7H,1H3,(H2,18,19,20).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea?
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea has a molecular weight of 312.77 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 53364922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).