1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C15H16BrN3O2S2 — CID 25040998

IUPAC1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrN3O2S2/c16-12-3-5-13(6-4-12)19-15(22)18-10-9-11-1-7-14(8-2-11)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22)
InChIKeyGDBZFANICHZRSU-UHFFFAOYSA-N
MW414.35 g/mol
LogP2.63
Rot. Bonds5

About 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 25040998) has the molecular formula C15H16BrN3O2S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID25040998
Molecular FormulaC15H16BrN3O2S2
Molecular Weight414.35 g/mol
Exact Mass412.99
IUPAC Name1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrN3O2S2/c16-12-3-5-13(6-4-12)19-15(22)18-10-9-11-1-7-14(8-2-11)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22)
InChIKeyGDBZFANICHZRSU-UHFFFAOYSA-N
XLogP2.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.63
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-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 748226
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
N-[4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108989678
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
CID 10495711
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
4-(4-bromophenyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 27538363
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
1-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 25040507

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 25040998) is 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is GDBZFANICHZRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S2/c16-12-3-5-13(6-4-12)19-15(22)18-10-9-11-1-7-14(8-2-11)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22).
What are the key properties of 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 414.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 25040998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).