1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea

C14H13Cl2N3O2S2 — CID 19649416

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H13Cl2N3O2S2/c15-12-6-1-9(7-13(12)16)8-18-14(22)19-10-2-4-11(5-3-10)23(17,20)21/h1-7H,8H2,(H2,17,20,21)(H2,18,19,22)
InChIKeyQEEUDYKAUXIWBI-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.13
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea

1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 19649416) has the molecular formula C14H13Cl2N3O2S2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID19649416
Molecular FormulaC14H13Cl2N3O2S2
Molecular Weight390.32 g/mol
Exact Mass388.98
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H13Cl2N3O2S2/c15-12-6-1-9(7-13(12)16)8-18-14(22)19-10-2-4-11(5-3-10)23(17,20)21/h1-7H,8H2,(H2,17,20,21)(H2,18,19,22)
InChIKeyQEEUDYKAUXIWBI-UHFFFAOYSA-N
XLogP3.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea
CID 5470531
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 10406538
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
2-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4784267
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
CID 155549838
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea (CID 19649416) is 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is QEEUDYKAUXIWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2S2/c15-12-6-1-9(7-13(12)16)8-18-14(22)19-10-2-4-11(5-3-10)23(17,20)21/h1-7H,8H2,(H2,17,20,21)(H2,18,19,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea?
1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 390.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 19649416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).