1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride

C20H25ClN4O3S2 — CID 163329884

IUPAC1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
SMILESCC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1.Cl
InChIInChI=1S/C20H24N4O3S2.ClH/c1-15(25)16-4-3-5-18(14-16)22-20(28)21-17-6-8-19(9-7-17)29(26,27)24-12-10-23(2)11-13-24;/h3-9,14H,10-13H2,1-2H3,(H2,21,22,28);1H
InChIKeyURZQDMQPBQODNA-UHFFFAOYSA-N
MW469.03 g/mol
LogP3.06
Rot. Bonds5

About 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride

1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride (PubChem CID 163329884) has the molecular formula C20H25ClN4O3S2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
PubChem CID163329884
Molecular FormulaC20H25ClN4O3S2
Molecular Weight469.03 g/mol
Exact Mass468.11
IUPAC Name1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
SMILESCC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1.Cl
InChIInChI=1S/C20H24N4O3S2.ClH/c1-15(25)16-4-3-5-18(14-16)22-20(28)21-17-6-8-19(9-7-17)29(26,27)24-12-10-23(2)11-13-24;/h3-9,14H,10-13H2,1-2H3,(H2,21,22,28);1H
InChIKeyURZQDMQPBQODNA-UHFFFAOYSA-N
XLogP3.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea
CID 25238406
4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 4778202
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
2-(3-acetylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 43018790
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride?
The IUPAC name of 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride (CID 163329884) is 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride?
The canonical SMILES for 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride is CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1.Cl.
What is the InChIKey of 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride?
The InChIKey is URZQDMQPBQODNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2.ClH/c1-15(25)16-4-3-5-18(14-16)22-20(28)21-17-6-8-19(9-7-17)29(26,27)24-12-10-23(2)11-13-24;/h3-9,14H,10-13H2,1-2H3,(H2,21,22,28);1H.
What are the key properties of 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride?
1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride has a molecular weight of 469.03 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride is sourced from PubChem (CID 163329884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).