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

C21H29N5O2S2 — CID 43076724

IUPAC1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
SMILESCC(C)c1ccc(NC(=S)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H29N5O2S2/c1-17(2)18-6-8-19(9-7-18)24-21(29)23-11-16-30(27,28)26-14-12-25(13-15-26)20-5-3-4-10-22-20/h3-10,17H,11-16H2,1-2H3,(H2,23,24,29)
InChIKeyCUKDGWBZIGWEKM-UHFFFAOYSA-N
MW447.63 g/mol
LogP2.64
Rot. Bonds7

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

1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea (PubChem CID 43076724) has the molecular formula C21H29N5O2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
PubChem CID43076724
Molecular FormulaC21H29N5O2S2
Molecular Weight447.63 g/mol
Exact Mass447.18
IUPAC Name1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
SMILESCC(C)c1ccc(NC(=S)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H29N5O2S2/c1-17(2)18-6-8-19(9-7-18)24-21(29)23-11-16-30(27,28)26-14-12-25(13-15-26)20-5-3-4-10-22-20/h3-10,17H,11-16H2,1-2H3,(H2,23,24,29)
InChIKeyCUKDGWBZIGWEKM-UHFFFAOYSA-N
XLogP2.64
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 52.64
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-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
CID 43076716
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
2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110948609
2-ethyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]butanamide
CID 42438782
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438737
2-(2-chlorophenyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 25285260
N-(4-propan-2-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17450770
2-(4-tert-butylphenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]propanamide
CID 46456242
2-(4-chlorophenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42439212
2-(2-ethoxyphenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55838125

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea (CID 43076724) is 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea is CC(C)c1ccc(NC(=S)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The InChIKey is CUKDGWBZIGWEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S2/c1-17(2)18-6-8-19(9-7-18)24-21(29)23-11-16-30(27,28)26-14-12-25(13-15-26)20-5-3-4-10-22-20/h3-10,17H,11-16H2,1-2H3,(H2,23,24,29).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea has a molecular weight of 447.63 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea is sourced from PubChem (CID 43076724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).