1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C19H17N5O3S2 — CID 2209520

IUPAC1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C19H17N5O3S2/c1-13(25)14-4-2-5-16(12-14)23-19(28)22-15-6-8-17(9-7-15)29(26,27)24-18-20-10-3-11-21-18/h2-12H,1H3,(H,20,21,24)(H2,22,23,28)
InChIKeyRQGQPOXFVBAUAG-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.29
Rot. Bonds6

About 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 2209520) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID2209520
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C19H17N5O3S2/c1-13(25)14-4-2-5-16(12-14)23-19(28)22-15-6-8-17(9-7-15)29(26,27)24-18-20-10-3-11-21-18/h2-12H,1H3,(H,20,21,24)(H2,22,23,28)
InChIKeyRQGQPOXFVBAUAG-UHFFFAOYSA-N
XLogP3.29
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
3-(propanoylamino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 6493247
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623
3-fluoro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2521510
3,5-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2597997
2,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 2937591
tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
CID 17378668
1-(3-acetylphenyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 2954248
1-(3-acetylphenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]urea
CID 2958009
1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea
CID 3602003

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 2209520) is 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is RQGQPOXFVBAUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-13(25)14-4-2-5-16(12-14)23-19(28)22-15-6-8-17(9-7-15)29(26,27)24-18-20-10-3-11-21-18/h2-12H,1H3,(H,20,21,24)(H2,22,23,28).
What are the key properties of 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 427.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2209520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).