1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea

C17H12Cl4N4S — CID 19401475

IUPAC1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
SMILESS=C(Nc1cc(Cl)ccc1Cl)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H12Cl4N4S/c18-11-3-1-10(2-4-11)8-25-9-14(21)16(24-25)23-17(26)22-15-7-12(19)5-6-13(15)20/h1-7,9H,8H2,(H2,22,23,24,26)
InChIKeyAGNGYPLZWAPXCC-UHFFFAOYSA-N
MW446.19 g/mol
LogP6.35
Rot. Bonds4

About 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea

1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea (PubChem CID 19401475) has the molecular formula C17H12Cl4N4S and a molecular weight of 446.19 g/mol. Its IUPAC name is 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
PubChem CID19401475
Molecular FormulaC17H12Cl4N4S
Molecular Weight446.19 g/mol
Exact Mass443.95
IUPAC Name1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
SMILESS=C(Nc1cc(Cl)ccc1Cl)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H12Cl4N4S/c18-11-3-1-10(2-4-11)8-25-9-14(21)16(24-25)23-17(26)22-15-7-12(19)5-6-13(15)20/h1-7,9H,8H2,(H2,22,23,24,26)
InChIKeyAGNGYPLZWAPXCC-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-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399450
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 2211450
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
CID 19399245
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 17375257
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19401468
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 4772093
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401518
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
CID 19399501
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
2,4-dichloro-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407398

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea (CID 19401475) is 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea is S=C(Nc1cc(Cl)ccc1Cl)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is AGNGYPLZWAPXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4N4S/c18-11-3-1-10(2-4-11)8-25-9-14(21)16(24-25)23-17(26)22-15-7-12(19)5-6-13(15)20/h1-7,9H,8H2,(H2,22,23,24,26).
What are the key properties of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)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-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 19401475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).