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

C20H21ClN4S — CID 19677021

IUPAC1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C20H21ClN4S/c1-13-4-10-18(11-5-13)22-20(26)23-19-14(2)24-25(15(19)3)12-16-6-8-17(21)9-7-16/h4-11H,12H2,1-3H3,(H2,22,23,26)
InChIKeyJEPOCCYOTCTFKH-UHFFFAOYSA-N
MW384.94 g/mol
LogP5.32
Rot. Bonds4

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

1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea (PubChem CID 19677021) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
PubChem CID19677021
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C20H21ClN4S/c1-13-4-10-18(11-5-13)22-20(26)23-19-14(2)24-25(15(19)3)12-16-6-8-17(21)9-7-16/h4-11H,12H2,1-3H3,(H2,22,23,26)
InChIKeyJEPOCCYOTCTFKH-UHFFFAOYSA-N
XLogP5.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 55.32
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-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677036
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-(4-butan-2-ylphenyl)-3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677038
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-prop-2-enylthiourea
CID 19679450
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677717
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19679458
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea (CID 19677021) is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea?
The InChIKey is JEPOCCYOTCTFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4S/c1-13-4-10-18(11-5-13)22-20(26)23-19-14(2)24-25(15(19)3)12-16-6-8-17(21)9-7-16/h4-11H,12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea has a molecular weight of 384.94 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19677021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).