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

C21H22Cl2N4S — CID 19677805

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1
InChIInChI=1S/C21H22Cl2N4S/c1-12-5-6-13(2)19(9-12)24-21(28)25-20-14(3)26-27(15(20)4)11-16-7-8-17(22)10-18(16)23/h5-10H,11H2,1-4H3,(H2,24,25,28)
InChIKeyYLQBADXSRXNGHV-UHFFFAOYSA-N
MW433.41 g/mol
LogP6.28
Rot. Bonds4

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

1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 19677805) has the molecular formula C21H22Cl2N4S and a molecular weight of 433.41 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID19677805
Molecular FormulaC21H22Cl2N4S
Molecular Weight433.41 g/mol
Exact Mass432.09
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1
InChIInChI=1S/C21H22Cl2N4S/c1-12-5-6-13(2)19(9-12)24-21(28)25-20-14(3)26-27(15(20)4)11-16-7-8-17(22)10-18(16)23/h5-10H,11H2,1-4H3,(H2,24,25,28)
InChIKeyYLQBADXSRXNGHV-UHFFFAOYSA-N
XLogP6.28
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 56.28
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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
CID 19677783
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334156
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572989
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19344582
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395237
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19344440
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
CID 19462765
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea (CID 19677805) is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is YLQBADXSRXNGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4S/c1-12-5-6-13(2)19(9-12)24-21(28)25-20-14(3)26-27(15(20)4)11-16-7-8-17(22)10-18(16)23/h5-10H,11H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 433.41 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 19677805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).