1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

C15H18ClFN4S — CID 8769154

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C15H18ClFN4S/c1-10-8-11(2)21(20-10)7-3-6-18-15(22)19-12-4-5-14(17)13(16)9-12/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,19,22)
InChIKeyJEIRACGAYKJWPO-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.67
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 8769154) has the molecular formula C15H18ClFN4S and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID8769154
Molecular FormulaC15H18ClFN4S
Molecular Weight340.86 g/mol
Exact Mass340.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C15H18ClFN4S/c1-10-8-11(2)21(20-10)7-3-6-18-15(22)19-12-4-5-14(17)13(16)9-12/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,19,22)
InChIKeyJEIRACGAYKJWPO-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-N'-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thiourea
CID 2212471
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6901649
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
N-(3-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16194290
4-((m-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034566
4-(3-chlorophenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 998481
1-[(E)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethenyl]-3-(2,4-difluorophenyl)urea
CID 172437688
1-(2,4-Difluorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 969988
1-(3-Chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 45821293
1-(3-Chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)methyl]urea
CID 20964118
1-(4-chlorobenzyl)-3-{3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thiourea
CID 2204554
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970401

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 8769154) is 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is JEIRACGAYKJWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c1-10-8-11(2)21(20-10)7-3-6-18-15(22)19-12-4-5-14(17)13(16)9-12/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]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-(3-chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 8769154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).