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

C21H22Cl2N4S — CID 19677744

IUPAC1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1
InChIInChI=1S/C21H22Cl2N4S/c1-13-4-6-16(7-5-13)11-24-21(28)25-20-14(2)26-27(15(20)3)12-17-8-9-18(22)19(23)10-17/h4-10H,11-12H2,1-3H3,(H2,24,25,28)
InChIKeyVMDJKJFWGKIZOM-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.65
Rot. Bonds5

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

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 19677744) 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-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
PubChem CID19677744
Molecular FormulaC21H22Cl2N4S
Molecular Weight433.41 g/mol
Exact Mass432.09
IUPAC Name1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1
InChIInChI=1S/C21H22Cl2N4S/c1-13-4-6-16(7-5-13)11-24-21(28)25-20-14(2)26-27(15(20)3)12-17-8-9-18(22)19(23)10-17/h4-10H,11-12H2,1-3H3,(H2,24,25,28)
InChIKeyVMDJKJFWGKIZOM-UHFFFAOYSA-N
XLogP5.65
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.65
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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-prop-2-enylthiourea
CID 19677742
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571916
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324975
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333432
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289412
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571865
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-(4-propan-2-ylphenyl)thiourea
CID 19677717
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea (CID 19677744) is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is VMDJKJFWGKIZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4S/c1-13-4-6-16(7-5-13)11-24-21(28)25-20-14(2)26-27(15(20)3)12-17-8-9-18(22)19(23)10-17/h4-10H,11-12H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea?
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 433.41 g/mol, XLogP of 5.65, 5 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-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 19677744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).