1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea

C17H12Cl4N4S — CID 19399335

IUPAC1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESS=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl4N4S/c18-11-2-4-15(14(21)8-11)22-17(26)23-16-5-6-25(24-16)9-10-1-3-12(19)13(20)7-10/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyGBWDKQFKGKVQDJ-UHFFFAOYSA-N
MW446.19 g/mol
LogP6.35
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea

1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19399335) has the molecular formula C17H12Cl4N4S and a molecular weight of 446.19 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19399335
Molecular FormulaC17H12Cl4N4S
Molecular Weight446.19 g/mol
Exact Mass443.95
IUPAC Name1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESS=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl4N4S/c18-11-2-4-15(14(21)8-11)22-17(26)23-16-5-6-25(24-16)9-10-1-3-12(19)13(20)7-10/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyGBWDKQFKGKVQDJ-UHFFFAOYSA-N
XLogP6.35
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.19
LogP ≤ 56.35
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]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397308
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17383740
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399450
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19393221
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399344
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401283
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399295

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19399335) is 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is S=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is GBWDKQFKGKVQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4N4S/c18-11-2-4-15(14(21)8-11)22-17(26)23-16-5-6-25(24-16)9-10-1-3-12(19)13(20)7-10/h1-8H,9H2,(H2,22,23,24,26).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 446.19 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19399335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).