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

C21H20Cl2N4OS — CID 19677738

IUPAC1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1
InChIInChI=1S/C21H20Cl2N4OS/c1-12-20(25-21(29)24-17-7-5-16(6-8-17)14(3)28)13(2)27(26-12)11-15-4-9-18(22)19(23)10-15/h4-10H,11H2,1-3H3,(H2,24,25,29)
InChIKeyBNKIWORRIALNBY-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.87
Rot. Bonds5

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

1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19677738) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19677738
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1
InChIInChI=1S/C21H20Cl2N4OS/c1-12-20(25-21(29)24-17-7-5-16(6-8-17)14(3)28)13(2)27(26-12)11-15-4-9-18(22)19(23)10-15/h4-10H,11H2,1-3H3,(H2,24,25,29)
InChIKeyBNKIWORRIALNBY-UHFFFAOYSA-N
XLogP5.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-propan-2-ylphenyl)thiourea
CID 19677717
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-methylphenyl)thiourea
CID 19342550
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-prop-2-enylthiourea
CID 19677742
1-(3-acetylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17300732
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19342579
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19677720
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19677738) is 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is CC(=O)c1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is BNKIWORRIALNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c1-12-20(25-21(29)24-17-7-5-16(6-8-17)14(3)28)13(2)27(26-12)11-15-4-9-18(22)19(23)10-15/h4-10H,11H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 447.39 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19677738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).