1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea

C15H18ClFN4S — CID 17269721

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H18ClFN4S/c1-10(2)8-18-15(22)19-14-6-7-21(20-14)9-11-12(16)4-3-5-13(11)17/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20,22)
InChIKeyXEWYEWOJBSGZHZ-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.67
Rot. Bonds5

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea (PubChem CID 17269721) has the molecular formula C15H18ClFN4S and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
PubChem CID17269721
Molecular FormulaC15H18ClFN4S
Molecular Weight340.86 g/mol
Exact Mass340.09
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H18ClFN4S/c1-10(2)8-18-15(22)19-14-6-7-21(20-14)9-11-12(16)4-3-5-13(11)17/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20,22)
InChIKeyXEWYEWOJBSGZHZ-UHFFFAOYSA-N
XLogP3.67
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.67
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-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea (CID 17269721) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is XEWYEWOJBSGZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c1-10(2)8-18-15(22)19-14-6-7-21(20-14)9-11-12(16)4-3-5-13(11)17/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea has a molecular weight of 340.86 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 17269721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).