1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea

C20H20BrN3O3S3 — CID 2099520

IUPAC1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C20H20BrN3O3S3/c1-2-27-18-10-5-14(21)12-19(18)30(25,26)24-16-8-6-15(7-9-16)23-20(28)22-13-17-4-3-11-29-17/h3-12,24H,2,13H2,1H3,(H2,22,23,28)
InChIKeyWLHSYFZGHNCZCI-UHFFFAOYSA-N
MW526.50 g/mol
LogP5.20
Rot. Bonds8

About 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea

1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2099520) has the molecular formula C20H20BrN3O3S3 and a molecular weight of 526.50 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2099520
Molecular FormulaC20H20BrN3O3S3
Molecular Weight526.50 g/mol
Exact Mass524.99
IUPAC Name1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C20H20BrN3O3S3/c1-2-27-18-10-5-14(21)12-19(18)30(25,26)24-16-8-6-15(7-9-16)23-20(28)22-13-17-4-3-11-29-17/h3-12,24H,2,13H2,1H3,(H2,22,23,28)
InChIKeyWLHSYFZGHNCZCI-UHFFFAOYSA-N
XLogP5.20
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441
5-bromo-2-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 7938973
5-bromo-N-(4-cyanophenyl)-2-ethoxybenzenesulfonamide
CID 7939000
1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2105931
N-[3-[(4-bromophenyl)sulfamoyl]-4-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 39709166
N-(3-acetylphenyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 2126237
1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98396251
5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 2473949
5-bromo-2-ethoxy-N-naphthalen-1-ylbenzenesulfonamide
CID 2394336
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-N-[1-(4-bromophenyl)-2-methylpropyl]benzamide
CID 166348114
5-amino-N-(3-bromophenyl)-2-ethoxybenzenesulfonamide
CID 43662937
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea (CID 2099520) is 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea is CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=S)NCc2cccs2)cc1.
What is the InChIKey of 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is WLHSYFZGHNCZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S3/c1-2-27-18-10-5-14(21)12-19(18)30(25,26)24-16-8-6-15(7-9-16)23-20(28)22-13-17-4-3-11-29-17/h3-12,24H,2,13H2,1H3,(H2,22,23,28).
What are the key properties of 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea?
1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 526.50 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2099520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).