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

C19H23N3O4S2 — CID 2957564

IUPAC1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-25-16-8-4-15(5-9-16)22-28(23,24)18-10-6-14(7-11-18)21-19(27)20-13-17-3-2-12-26-17/h4-11,17,22H,2-3,12-13H2,1H3,(H2,20,21,27)
InChIKeyFOEVNTIXABIFRZ-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.96
Rot. Bonds7

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

1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2957564) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2957564
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-25-16-8-4-15(5-9-16)22-28(23,24)18-10-6-14(7-11-18)21-19(27)20-13-17-3-2-12-26-17/h4-11,17,22H,2-3,12-13H2,1H3,(H2,20,21,27)
InChIKeyFOEVNTIXABIFRZ-UHFFFAOYSA-N
XLogP2.96
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.96
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-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 2957564) is 1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCC3CCCO3)cc2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FOEVNTIXABIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-25-16-8-4-15(5-9-16)22-28(23,24)18-10-6-14(7-11-18)21-19(27)20-13-17-3-2-12-26-17/h4-11,17,22H,2-3,12-13H2,1H3,(H2,20,21,27).
What are the key properties of 1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 421.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2957564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).