1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea

C19H20N4O5S2 — CID 155019185

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)C2Cc3ccccc3OC2=O)c1
InChIInChI=1S/C19H20N4O5S2/c1-23(2)30(26,27)14-8-5-7-13(11-14)20-19(29)22-21-17(24)15-10-12-6-3-4-9-16(12)28-18(15)25/h3-9,11,15H,10H2,1-2H3,(H,21,24)(H2,20,22,29)
InChIKeyHVWHTNRSKNPZEU-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.03
Rot. Bonds4

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea (PubChem CID 155019185) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea
PubChem CID155019185
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)C2Cc3ccccc3OC2=O)c1
InChIInChI=1S/C19H20N4O5S2/c1-23(2)30(26,27)14-8-5-7-13(11-14)20-19(29)22-21-17(24)15-10-12-6-3-4-9-16(12)28-18(15)25/h3-9,11,15H,10H2,1-2H3,(H,21,24)(H2,20,22,29)
InChIKeyHVWHTNRSKNPZEU-UHFFFAOYSA-N
XLogP1.03
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea (CID 155019185) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)C2Cc3ccccc3OC2=O)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea?
The InChIKey is HVWHTNRSKNPZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-23(2)30(26,27)14-8-5-7-13(11-14)20-19(29)22-21-17(24)15-10-12-6-3-4-9-16(12)28-18(15)25/h3-9,11,15H,10H2,1-2H3,(H,21,24)(H2,20,22,29).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea has a molecular weight of 448.53 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2-oxo-3,4-dihydrochromene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 155019185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).