1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea

C21H15Cl3N4S — CID 19399245

IUPAC1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
SMILESS=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)Nc1cccc2ccccc12
InChIInChI=1S/C21H15Cl3N4S/c22-16-9-8-13(10-17(16)23)11-28-12-18(24)20(27-28)26-21(29)25-19-7-3-5-14-4-1-2-6-15(14)19/h1-10,12H,11H2,(H2,25,26,27,29)
InChIKeyHSBKCWMKJMFFMU-UHFFFAOYSA-N
MW461.81 g/mol
LogP6.85
Rot. Bonds4

About 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea

1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea (PubChem CID 19399245) has the molecular formula C21H15Cl3N4S and a molecular weight of 461.81 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
PubChem CID19399245
Molecular FormulaC21H15Cl3N4S
Molecular Weight461.81 g/mol
Exact Mass460.01
IUPAC Name1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
SMILESS=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)Nc1cccc2ccccc12
InChIInChI=1S/C21H15Cl3N4S/c22-16-9-8-13(10-17(16)23)11-28-12-18(24)20(27-28)26-21(29)25-19-7-3-5-14-4-1-2-6-15(14)19/h1-10,12H,11H2,(H2,25,26,27,29)
InChIKeyHSBKCWMKJMFFMU-UHFFFAOYSA-N
XLogP6.85
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.81
LogP ≤ 56.85
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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405770
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-(2,5-dichlorophenyl)thiourea
CID 19401475
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
CID 19399501
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399295
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399258
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
CID 19401220

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea (CID 19399245) is 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea is S=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)Nc1cccc2ccccc12.
What is the InChIKey of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea?
The InChIKey is HSBKCWMKJMFFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N4S/c22-16-9-8-13(10-17(16)23)11-28-12-18(24)20(27-28)26-21(29)25-19-7-3-5-14-4-1-2-6-15(14)19/h1-10,12H,11H2,(H2,25,26,27,29).
What are the key properties of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea?
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea has a molecular weight of 461.81 g/mol, XLogP of 6.85, 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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 19399245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).