1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea

C18H17N3O4S2 — CID 19680130

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
SMILESCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-11-9-17(22)25-16-10-13(5-8-15(11)16)21-18(26)20-12-3-6-14(7-4-12)27(23,24)19-2/h3-10,19H,1-2H3,(H2,20,21,26)
InChIKeyMAFHBPRLQUFIIY-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.82
Rot. Bonds4

About 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea

1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea (PubChem CID 19680130) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
PubChem CID19680130
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
SMILESCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-11-9-17(22)25-16-10-13(5-8-15(11)16)21-18(26)20-12-3-6-14(7-4-12)27(23,24)19-2/h3-10,19H,1-2H3,(H2,20,21,26)
InChIKeyMAFHBPRLQUFIIY-UHFFFAOYSA-N
XLogP2.82
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19679150
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
4-chloro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide
CID 110734310
1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17299503
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19687492
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea (CID 19680130) is 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea is CNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
The InChIKey is MAFHBPRLQUFIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-11-9-17(22)25-16-10-13(5-8-15(11)16)21-18(26)20-12-3-6-14(7-4-12)27(23,24)19-2/h3-10,19H,1-2H3,(H2,20,21,26).
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea has a molecular weight of 403.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 19680130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).