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

C16H27N5O2S3 — CID 43076706

IUPAC1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
SMILESCSCCCNC(=S)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H27N5O2S3/c1-25-13-4-7-18-16(24)19-8-14-26(22,23)21-11-9-20(10-12-21)15-5-2-3-6-17-15/h2-3,5-6H,4,7-14H2,1H3,(H2,18,19,24)
InChIKeyKAEJBCKMMPFGHT-UHFFFAOYSA-N
MW417.63 g/mol
LogP0.75
Rot. Bonds9

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

1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea (PubChem CID 43076706) has the molecular formula C16H27N5O2S3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
PubChem CID43076706
Molecular FormulaC16H27N5O2S3
Molecular Weight417.63 g/mol
Exact Mass417.13
IUPAC Name1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
SMILESCSCCCNC(=S)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H27N5O2S3/c1-25-13-4-7-18-16(24)19-8-14-26(22,23)21-11-9-20(10-12-21)15-5-2-3-6-17-15/h2-3,5-6H,4,7-14H2,1H3,(H2,18,19,24)
InChIKeyKAEJBCKMMPFGHT-UHFFFAOYSA-N
XLogP0.75
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438737
1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
CID 43076724
2-ethyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]butanamide
CID 42438782
1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111162119
2-(pyridin-2-ylmethylsulfanyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55822727
4-acetamido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 47031694
2-bromo-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439001
4-methoxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42438917
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]thiophene-2-carboxamide
CID 42438637
3-(phenylcarbamoylamino)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]propanamide
CID 55963186
2-cyclohexyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42438806

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea (CID 43076706) is 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea is CSCCCNC(=S)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
The InChIKey is KAEJBCKMMPFGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S3/c1-25-13-4-7-18-16(24)19-8-14-26(22,23)21-11-9-20(10-12-21)15-5-2-3-6-17-15/h2-3,5-6H,4,7-14H2,1H3,(H2,18,19,24).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea?
1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea has a molecular weight of 417.63 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea is sourced from PubChem (CID 43076706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).