1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea

C12H11ClF2N4S — CID 2209259

IUPAC1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCn2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H11ClF2N4S/c13-8-6-17-19(7-8)4-3-16-12(20)18-11-2-1-9(14)5-10(11)15/h1-2,5-7H,3-4H2,(H2,16,18,20)
InChIKeyZRRKTHOZBLDLLT-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.80
Rot. Bonds4

About 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea

1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea (PubChem CID 2209259) has the molecular formula C12H11ClF2N4S and a molecular weight of 316.76 g/mol. Its IUPAC name is 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea
PubChem CID2209259
Molecular FormulaC12H11ClF2N4S
Molecular Weight316.76 g/mol
Exact Mass316.04
IUPAC Name1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCn2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H11ClF2N4S/c13-8-6-17-19(7-8)4-3-16-12(20)18-11-2-1-9(14)5-10(11)15/h1-2,5-7H,3-4H2,(H2,16,18,20)
InChIKeyZRRKTHOZBLDLLT-UHFFFAOYSA-N
XLogP2.80
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.80
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-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea (CID 2209259) is 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)NCCn2cc(Cl)cn2)c(F)c1.
What is the InChIKey of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is ZRRKTHOZBLDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4S/c13-8-6-17-19(7-8)4-3-16-12(20)18-11-2-1-9(14)5-10(11)15/h1-2,5-7H,3-4H2,(H2,16,18,20).
What are the key properties of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea?
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 316.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 2209259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).