1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea

C19H17Cl3N4S — CID 19677881

IUPAC1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl3N4S/c1-11-18(24-19(27)23-16-9-5-8-15(21)17(16)22)12(2)26(25-11)10-13-6-3-4-7-14(13)20/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyYYFBHZQWNBTXLB-UHFFFAOYSA-N
MW439.80 g/mol
LogP6.32
Rot. Bonds4

About 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea

1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea (PubChem CID 19677881) has the molecular formula C19H17Cl3N4S and a molecular weight of 439.80 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea
PubChem CID19677881
Molecular FormulaC19H17Cl3N4S
Molecular Weight439.80 g/mol
Exact Mass438.02
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl3N4S/c1-11-18(24-19(27)23-16-9-5-8-15(21)17(16)22)12(2)26(25-11)10-13-6-3-4-7-14(13)20/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyYYFBHZQWNBTXLB-UHFFFAOYSA-N
XLogP6.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.80
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
CID 19677783
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342659
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19403763
1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19342404
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342635
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342779
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea (CID 19677881) is 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea?
The InChIKey is YYFBHZQWNBTXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4S/c1-11-18(24-19(27)23-16-9-5-8-15(21)17(16)22)12(2)26(25-11)10-13-6-3-4-7-14(13)20/h3-9H,10H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea?
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea has a molecular weight of 439.80 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea is sourced from PubChem (CID 19677881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).