1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea

C16H16Cl2N4O3S2 — CID 10765823

IUPAC1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H16Cl2N4O3S2/c17-13-6-3-11(9-14(13)18)21-15(23)22-16(26)20-8-7-10-1-4-12(5-2-10)27(19,24)25/h1-6,9H,7-8H2,(H2,19,24,25)(H3,20,21,22,23,26)
InChIKeyQMMKZBWCLBYRGR-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.88
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea

1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea (PubChem CID 10765823) has the molecular formula C16H16Cl2N4O3S2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea
PubChem CID10765823
Molecular FormulaC16H16Cl2N4O3S2
Molecular Weight447.37 g/mol
Exact Mass446.00
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H16Cl2N4O3S2/c17-13-6-3-11(9-14(13)18)21-15(23)22-16(26)20-8-7-10-1-4-12(5-2-10)27(19,24)25/h1-6,9H,7-8H2,(H2,19,24,25)(H3,20,21,22,23,26)
InChIKeyQMMKZBWCLBYRGR-UHFFFAOYSA-N
XLogP2.88
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea (CID 10765823) is 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea is NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea?
The InChIKey is QMMKZBWCLBYRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3S2/c17-13-6-3-11(9-14(13)18)21-15(23)22-16(26)20-8-7-10-1-4-12(5-2-10)27(19,24)25/h1-6,9H,7-8H2,(H2,19,24,25)(H3,20,21,22,23,26).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea?
1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea has a molecular weight of 447.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]urea is sourced from PubChem (CID 10765823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).