1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

C13H14ClFN4S — CID 971449

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)c(C)c1NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN4S/c1-7-12(8(2)19(3)18-7)17-13(20)16-9-4-5-11(15)10(14)6-9/h4-6H,1-3H3,(H2,16,17,20)
InChIKeyLXIDCIQRELFJDV-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.64
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (PubChem CID 971449) has the molecular formula C13H14ClFN4S and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
PubChem CID971449
Molecular FormulaC13H14ClFN4S
Molecular Weight312.80 g/mol
Exact Mass312.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)c(C)c1NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN4S/c1-7-12(8(2)19(3)18-7)17-13(20)16-9-4-5-11(15)10(14)6-9/h4-6H,1-3H3,(H2,16,17,20)
InChIKeyLXIDCIQRELFJDV-UHFFFAOYSA-N
XLogP3.64
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (CID 971449) is 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is Cc1nn(C)c(C)c1NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The InChIKey is LXIDCIQRELFJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4S/c1-7-12(8(2)19(3)18-7)17-13(20)16-9-4-5-11(15)10(14)6-9/h4-6H,1-3H3,(H2,16,17,20).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea has a molecular weight of 312.80 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 971449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).