1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea

C20H27N5O2S2 — CID 43076716

IUPAC1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
SMILESCCc1ccc(NC(=S)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C20H27N5O2S2/c1-2-17-6-8-18(9-7-17)23-20(28)22-11-16-29(26,27)25-14-12-24(13-15-25)19-5-3-4-10-21-19/h3-10H,2,11-16H2,1H3,(H2,22,23,28)
InChIKeyGDQURTHLRUWPGV-UHFFFAOYSA-N
MW433.60 g/mol
LogP2.08
Rot. Bonds7

About 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea

1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea (PubChem CID 43076716) has the molecular formula C20H27N5O2S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
PubChem CID43076716
Molecular FormulaC20H27N5O2S2
Molecular Weight433.60 g/mol
Exact Mass433.16
IUPAC Name1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
SMILESCCc1ccc(NC(=S)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C20H27N5O2S2/c1-2-17-6-8-18(9-7-17)23-20(28)22-11-16-29(26,27)25-14-12-24(13-15-25)19-5-3-4-10-21-19/h3-10H,2,11-16H2,1H3,(H2,22,23,28)
InChIKeyGDQURTHLRUWPGV-UHFFFAOYSA-N
XLogP2.08
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.08
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

1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
CID 43076724
4-acetamido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 47031694
1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
CID 43076706
3-(phenylcarbamoylamino)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]propanamide
CID 55963186
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438737
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111636824
2-ethyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]butanamide
CID 42438782
2-(2-ethoxyphenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55838125
1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111162119
1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide
CID 60512015
2-(4-chlorophenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42439212
2-(2-chlorophenyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 25285260

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea (CID 43076716) is 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea is CCc1ccc(NC(=S)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The InChIKey is GDQURTHLRUWPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S2/c1-2-17-6-8-18(9-7-17)23-20(28)22-11-16-29(26,27)25-14-12-24(13-15-25)19-5-3-4-10-21-19/h3-10H,2,11-16H2,1H3,(H2,22,23,28).
What are the key properties of 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea has a molecular weight of 433.60 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea is sourced from PubChem (CID 43076716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).