1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea

C19H20N4O3S2 — CID 3602003

IUPAC1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-13(24)14-7-9-15(10-8-14)21-19(27)22-16-4-2-5-17(12-16)28(25,26)23-18-6-3-11-20-18/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,23)(H2,21,22,27)
InChIKeyLWJLAYNGKMTKMG-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.17
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea

1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea (PubChem CID 3602003) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea
PubChem CID3602003
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-13(24)14-7-9-15(10-8-14)21-19(27)22-16-4-2-5-17(12-16)28(25,26)23-18-6-3-11-20-18/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,23)(H2,21,22,27)
InChIKeyLWJLAYNGKMTKMG-UHFFFAOYSA-N
XLogP3.17
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 24645853
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 31528464
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
4-bromo-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,5-dimethoxybenzamide
CID 17497520
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(methanesulfonamido)benzamide
CID 55350690
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxybenzamide
CID 9117099
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea (CID 3602003) is 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea is CC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea?
The InChIKey is LWJLAYNGKMTKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-13(24)14-7-9-15(10-8-14)21-19(27)22-16-4-2-5-17(12-16)28(25,26)23-18-6-3-11-20-18/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,23)(H2,21,22,27).
What are the key properties of 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea?
1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea has a molecular weight of 416.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 3602003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).