[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea

C13H20N4O3S2 — CID 169356209

IUPAC[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea
SMILESNC(=S)Nc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C13H20N4O3S2/c14-13(21)15-11-1-3-12(4-2-11)22(19,20)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2,(H3,14,15,21)
InChIKeyNNEVETBCPZLKEV-UHFFFAOYSA-N
MW344.46 g/mol
LogP-0.36
Rot. Bonds5

About [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea

[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea (PubChem CID 169356209) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea
PubChem CID169356209
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC Name[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea
SMILESNC(=S)Nc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C13H20N4O3S2/c14-13(21)15-11-1-3-12(4-2-11)22(19,20)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2,(H3,14,15,21)
InChIKeyNNEVETBCPZLKEV-UHFFFAOYSA-N
XLogP-0.36
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 5-0.36
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

(4-piperazin-1-ylsulfonylphenyl)thiourea
CID 169360083
1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione
CID 168557317
3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide
CID 43592174
2-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 168512153
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
CID 63336604
2-[4-(3-amino-4-ethylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501281
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
2-[4-[6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 121052957
2-[4-(4-hexylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84558276
2-[4-(4-chloro-3-methoxyphenyl)sulfonylpiperazin-1-yl]ethanol
CID 16644901
2-[4-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperazin-1-yl]ethanol
CID 63288121
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea?
The IUPAC name of [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea (CID 169356209) is [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea.
What is the SMILES notation for [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea?
The canonical SMILES for [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea is NC(=S)Nc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1.
What is the InChIKey of [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea?
The InChIKey is NNEVETBCPZLKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c14-13(21)15-11-1-3-12(4-2-11)22(19,20)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2,(H3,14,15,21).
What are the key properties of [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea?
[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea has a molecular weight of 344.46 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea is sourced from PubChem (CID 169356209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).