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

C21H22Cl2N4S — CID 19342559

IUPAC1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=S)NCCc1ccccc1
InChIInChI=1S/C21H22Cl2N4S/c1-14-20(25-21(28)24-11-10-16-6-4-3-5-7-16)15(2)27(26-14)13-17-8-9-18(22)19(23)12-17/h3-9,12H,10-11,13H2,1-2H3,(H2,24,25,28)
InChIKeyFWFMAZNZZQHLAY-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.38
Rot. Bonds6

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

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea (PubChem CID 19342559) has the molecular formula C21H22Cl2N4S and a molecular weight of 433.41 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
PubChem CID19342559
Molecular FormulaC21H22Cl2N4S
Molecular Weight433.41 g/mol
Exact Mass432.09
IUPAC Name1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=S)NCCc1ccccc1
InChIInChI=1S/C21H22Cl2N4S/c1-14-20(25-21(28)24-11-10-16-6-4-3-5-7-16)15(2)27(26-14)13-17-8-9-18(22)19(23)12-17/h3-9,12H,10-11,13H2,1-2H3,(H2,24,25,28)
InChIKeyFWFMAZNZZQHLAY-UHFFFAOYSA-N
XLogP5.38
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.38
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-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19344384
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-prop-2-enylthiourea
CID 19677742
1-(3-chloro-4-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677727
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334409
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550
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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325036
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677717

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea (CID 19342559) is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is FWFMAZNZZQHLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4S/c1-14-20(25-21(28)24-11-10-16-6-4-3-5-7-16)15(2)27(26-14)13-17-8-9-18(22)19(23)12-17/h3-9,12H,10-11,13H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea?
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 433.41 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19342559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).