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

C15H18ClFN4S — CID 970401

IUPAC3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CN(C)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFN4S/c1-9-12(10(2)21(4)19-9)8-20(3)15(22)18-11-5-6-14(17)13(16)7-11/h5-7H,8H2,1-4H3,(H,18,22)
InChIKeyGZYWZPFLUNOBBT-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.66
Rot. Bonds3

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

3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 970401) has the molecular formula C15H18ClFN4S and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID970401
Molecular FormulaC15H18ClFN4S
Molecular Weight340.86 g/mol
Exact Mass340.09
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CN(C)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFN4S/c1-9-12(10(2)21(4)19-9)8-20(3)15(22)18-11-5-6-14(17)13(16)7-11/h5-7H,8H2,1-4H3,(H,18,22)
InChIKeyGZYWZPFLUNOBBT-UHFFFAOYSA-N
XLogP3.66
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
N-(4-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193476
(2E)-N-(2,4-dichlorophenyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884691
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
N-(3-chloro-4-methylphenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193477
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-(3-chloro-2-methylphenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193449
N-(3-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16194290
1-(5-Chloro-2-methylphenyl)-3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)ethyl]-3-methylurea
CID 16028524
4-(3-chlorophenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 998481
1-(3-Chloro-4-methylphenyl)-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028454

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 970401) is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)c(C)c1CN(C)C(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is GZYWZPFLUNOBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c1-9-12(10(2)21(4)19-9)8-20(3)15(22)18-11-5-6-14(17)13(16)7-11/h5-7H,8H2,1-4H3,(H,18,22).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 340.86 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 970401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).