1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea

C20H25N3O4S2 — CID 3591525

IUPAC1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCC2CCCO2)ccc1C
InChIInChI=1S/C20H25N3O4S2/c1-14-9-10-15(22-20(28)21-13-16-6-5-11-27-16)12-19(14)29(24,25)23-17-7-3-4-8-18(17)26-2/h3-4,7-10,12,16,23H,5-6,11,13H2,1-2H3,(H2,21,22,28)
InChIKeyROLULHMMOUMWLO-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.27
Rot. Bonds7

About 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea

1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3591525) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3591525
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCC2CCCO2)ccc1C
InChIInChI=1S/C20H25N3O4S2/c1-14-9-10-15(22-20(28)21-13-16-6-5-11-27-16)12-19(14)29(24,25)23-17-7-3-4-8-18(17)26-2/h3-4,7-10,12,16,23H,5-6,11,13H2,1-2H3,(H2,21,22,28)
InChIKeyROLULHMMOUMWLO-UHFFFAOYSA-N
XLogP3.27
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3591525) is 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea is COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCC2CCCO2)ccc1C.
What is the InChIKey of 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ROLULHMMOUMWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-14-9-10-15(22-20(28)21-13-16-6-5-11-27-16)12-19(14)29(24,25)23-17-7-3-4-8-18(17)26-2/h3-4,7-10,12,16,23H,5-6,11,13H2,1-2H3,(H2,21,22,28).
What are the key properties of 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 435.57 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3591525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).