1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea

C15H18ClFN4S — CID 19343891

IUPAC1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCCCNC(=S)Nc1cnn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C15H18ClFN4S/c1-2-3-7-18-15(22)20-11-8-19-21(9-11)10-12-13(16)5-4-6-14(12)17/h4-6,8-9H,2-3,7,10H2,1H3,(H2,18,20,22)
InChIKeyIRXXVAFYNPVKMN-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.81
Rot. Bonds6

About 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea

1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343891) has the molecular formula C15H18ClFN4S and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19343891
Molecular FormulaC15H18ClFN4S
Molecular Weight340.86 g/mol
Exact Mass340.09
IUPAC Name1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCCCNC(=S)Nc1cnn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C15H18ClFN4S/c1-2-3-7-18-15(22)20-11-8-19-21(9-11)10-12-13(16)5-4-6-14(12)17/h4-6,8-9H,2-3,7,10H2,1H3,(H2,18,20,22)
InChIKeyIRXXVAFYNPVKMN-UHFFFAOYSA-N
XLogP3.81
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrazol-4-yl)-3-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399416
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343935
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343465
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19343917
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19395197
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344223
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-5-carboxamide
CID 19410315
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methoxyphenyl)acetamide
CID 39853189
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 35761688
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403308
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19343891) is 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea is CCCCNC(=S)Nc1cnn(Cc2c(F)cccc2Cl)c1.
What is the InChIKey of 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is IRXXVAFYNPVKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c1-2-3-7-18-15(22)20-11-8-19-21(9-11)10-12-13(16)5-4-6-14(12)17/h4-6,8-9H,2-3,7,10H2,1H3,(H2,18,20,22).
What are the key properties of 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 340.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).