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

C17H14Cl3N5O2S2 — CID 2172598

IUPAC1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl3N5O2S2/c18-11-2-1-10(14(19)7-11)8-25-9-15(20)16(24-25)23-17(28)22-12-3-5-13(6-4-12)29(21,26)27/h1-7,9H,8H2,(H2,21,26,27)(H2,22,23,24,28)
InChIKeyGLRLQINMHHFRIU-UHFFFAOYSA-N
MW490.83 g/mol
LogP4.35
Rot. Bonds5

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

1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2172598) has the molecular formula C17H14Cl3N5O2S2 and a molecular weight of 490.83 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID2172598
Molecular FormulaC17H14Cl3N5O2S2
Molecular Weight490.83 g/mol
Exact Mass488.97
IUPAC Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl3N5O2S2/c18-11-2-1-10(14(19)7-11)8-25-9-15(20)16(24-25)23-17(28)22-12-3-5-13(6-4-12)29(21,26)27/h1-7,9H,8H2,(H2,21,26,27)(H2,22,23,24,28)
InChIKeyGLRLQINMHHFRIU-UHFFFAOYSA-N
XLogP4.35
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea (CID 2172598) is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1.
What is the InChIKey of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is GLRLQINMHHFRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5O2S2/c18-11-2-1-10(14(19)7-11)8-25-9-15(20)16(24-25)23-17(28)22-12-3-5-13(6-4-12)29(21,26)27/h1-7,9H,8H2,(H2,21,26,27)(H2,22,23,24,28).
What are the key properties of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea?
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 490.83 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2172598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).