1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea

C19H19ClN4S — CID 19403711

IUPAC1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(C)n(Cc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H19ClN4S/c1-13-7-9-16(10-8-13)21-19(25)22-18-11-14(2)24(23-18)12-15-5-3-4-6-17(15)20/h3-11H,12H2,1-2H3,(H2,21,22,23,25)
InChIKeyYCLNQWDSWIITKS-UHFFFAOYSA-N
MW370.91 g/mol
LogP5.01
Rot. Bonds4

About 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea

1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea (PubChem CID 19403711) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
PubChem CID19403711
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(C)n(Cc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H19ClN4S/c1-13-7-9-16(10-8-13)21-19(25)22-18-11-14(2)24(23-18)12-15-5-3-4-6-17(15)20/h3-11H,12H2,1-2H3,(H2,21,22,23,25)
InChIKeyYCLNQWDSWIITKS-UHFFFAOYSA-N
XLogP5.01
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.01
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-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19403734
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19403763
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19403578
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19403631
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405411
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
CID 19403645
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19335237
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405444
1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19403474
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19335164

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea (CID 19403711) is 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2cc(C)n(Cc3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea?
The InChIKey is YCLNQWDSWIITKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-13-7-9-16(10-8-13)21-19(25)22-18-11-14(2)24(23-18)12-15-5-3-4-6-17(15)20/h3-11H,12H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea?
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea has a molecular weight of 370.91 g/mol, XLogP of 5.01, 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]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19403711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).