1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea

C19H23N3O5S2 — CID 4689786

IUPAC1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C19H23N3O5S2/c1-26-18-7-3-2-6-15(18)22-29(24,25)14-8-9-17(23)16(11-14)21-19(28)20-12-13-5-4-10-27-13/h2-3,6-9,11,13,22-23H,4-5,10,12H2,1H3,(H2,20,21,28)
InChIKeyGHTLPBSJOGABNP-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.67
Rot. Bonds7

About 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea

1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4689786) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4689786
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Name1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C19H23N3O5S2/c1-26-18-7-3-2-6-15(18)22-29(24,25)14-8-9-17(23)16(11-14)21-19(28)20-12-13-5-4-10-27-13/h2-3,6-9,11,13,22-23H,4-5,10,12H2,1H3,(H2,20,21,28)
InChIKeyGHTLPBSJOGABNP-UHFFFAOYSA-N
XLogP2.67
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
CID 134817798
N-(4-methoxyphenyl)-4-{[(tetrahydrofuran-2-ylmethyl)carbamothioyl]amino}benzenesulfonamide
CID 2957564
1-Ethyl-3-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 4159119
1-(2-Methoxyethyl)-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]thiourea
CID 16273237
1-(2-Ethoxyphenyl)-3-(2-hydroxy-5-sulfamoylphenyl)urea
CID 145979594
1-[3-[(2-Methoxyphenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3559514
1-[3-[(2-Methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3591525
1-(2-Methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
1-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenyl)thiourea
CID 4274167
3-[[2-cyanoethyl(methyl)amino]methyl]-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
CID 2363497
3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
CID 2363507
1-(4-Methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 5049921

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 4689786) is 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea is COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=S)NCC2CCCO2)c1.
What is the InChIKey of 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is GHTLPBSJOGABNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-26-18-7-3-2-6-15(18)22-29(24,25)14-8-9-17(23)16(11-14)21-19(28)20-12-13-5-4-10-27-13/h2-3,6-9,11,13,22-23H,4-5,10,12H2,1H3,(H2,20,21,28).
What are the key properties of 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 437.54 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4689786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).