1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea

C21H16Cl2N4S — CID 19343204

IUPAC1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C21H16Cl2N4S/c22-19-9-8-16(10-20(19)23)25-21(28)26-17-11-24-27(13-17)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11,13H,12H2,(H2,25,26,28)
InChIKeyARLDSWQDJKFDTK-UHFFFAOYSA-N
MW427.36 g/mol
LogP6.20
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea

1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea (PubChem CID 19343204) has the molecular formula C21H16Cl2N4S and a molecular weight of 427.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
PubChem CID19343204
Molecular FormulaC21H16Cl2N4S
Molecular Weight427.36 g/mol
Exact Mass426.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C21H16Cl2N4S/c22-19-9-8-16(10-20(19)23)25-21(28)26-17-11-24-27(13-17)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11,13H,12H2,(H2,25,26,28)
InChIKeyARLDSWQDJKFDTK-UHFFFAOYSA-N
XLogP6.20
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17300277
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17375236
1-(4-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]urea
CID 19447846
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343206
1-[3-(dimethylamino)propyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343176
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
4-chloro-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
CID 19399595
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344082
4-chloro-1-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263639
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399331
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea (CID 19343204) is 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(Cc2cccc3ccccc23)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The InChIKey is ARLDSWQDJKFDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4S/c22-19-9-8-16(10-20(19)23)25-21(28)26-17-11-24-27(13-17)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11,13H,12H2,(H2,25,26,28).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea has a molecular weight of 427.36 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).