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

C17H12Cl4N4S — CID 17375284

IUPAC1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
SMILESS=C(Nc1cc(Cl)cc(Cl)c1)Nc1nn(Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C17H12Cl4N4S/c18-11-5-12(19)7-13(6-11)22-17(26)23-16-15(21)9-25(24-16)8-10-3-1-2-4-14(10)20/h1-7,9H,8H2,(H2,22,23,24,26)
InChIKeyWZDBSDRXHLXFCD-UHFFFAOYSA-N
MW446.19 g/mol
LogP6.35
Rot. Bonds4

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

1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea (PubChem CID 17375284) has the molecular formula C17H12Cl4N4S and a molecular weight of 446.19 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
PubChem CID17375284
Molecular FormulaC17H12Cl4N4S
Molecular Weight446.19 g/mol
Exact Mass443.95
IUPAC Name1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
SMILESS=C(Nc1cc(Cl)cc(Cl)c1)Nc1nn(Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C17H12Cl4N4S/c18-11-5-12(19)7-13(6-11)22-17(26)23-16-15(21)9-25(24-16)8-10-3-1-2-4-14(10)20/h1-7,9H,8H2,(H2,22,23,24,26)
InChIKeyWZDBSDRXHLXFCD-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-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 17263735
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399295
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19397226
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 1295059
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea (CID 17375284) is 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea is S=C(Nc1cc(Cl)cc(Cl)c1)Nc1nn(Cc2ccccc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea?
The InChIKey is WZDBSDRXHLXFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4N4S/c18-11-5-12(19)7-13(6-11)22-17(26)23-16-15(21)9-25(24-16)8-10-3-1-2-4-14(10)20/h1-7,9H,8H2,(H2,22,23,24,26).
What are the key properties of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea?
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 17375284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).