1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea

C20H26N4O3S2 — CID 25238406

IUPAC1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C20H26N4O3S2/c1-3-27-18-8-4-16(5-9-18)21-20(28)22-17-6-10-19(11-7-17)29(25,26)24-14-12-23(2)13-15-24/h4-11H,3,12-15H2,1-2H3,(H2,21,22,28)
InChIKeyHZFGVCWLLPEPDE-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.83
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea

1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea (PubChem CID 25238406) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea
PubChem CID25238406
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Name1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C20H26N4O3S2/c1-3-27-18-8-4-16(5-9-18)21-20(28)22-17-6-10-19(11-7-17)29(25,26)24-14-12-23(2)13-15-24/h4-11H,3,12-15H2,1-2H3,(H2,21,22,28)
InChIKeyHZFGVCWLLPEPDE-UHFFFAOYSA-N
XLogP2.83
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
(E)-3-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 17227407
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
CID 163329884
N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8745095

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea (CID 25238406) is 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea is CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea?
The InChIKey is HZFGVCWLLPEPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-3-27-18-8-4-16(5-9-18)21-20(28)22-17-6-10-19(11-7-17)29(25,26)24-14-12-23(2)13-15-24/h4-11H,3,12-15H2,1-2H3,(H2,21,22,28).
What are the key properties of 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea?
1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea has a molecular weight of 434.59 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea is sourced from PubChem (CID 25238406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).