1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol

C14H20N6O2S2 — CID 57123655

IUPAC1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol
SMILESO=S(=O)(CCC(S)c1ncc[nH]1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20N6O2S2/c21-24(22,11-2-12(23)13-15-5-6-16-13)20-9-7-19(8-10-20)14-17-3-1-4-18-14/h1,3-6,12,23H,2,7-11H2,(H,15,16)
InChIKeyDGSJIZJNICIEDW-UHFFFAOYSA-N
MW368.49 g/mol
LogP0.71
Rot. Bonds6

About 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol

1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol (PubChem CID 57123655) has the molecular formula C14H20N6O2S2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol
PubChem CID57123655
Molecular FormulaC14H20N6O2S2
Molecular Weight368.49 g/mol
Exact Mass368.11
IUPAC Name1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol
SMILESO=S(=O)(CCC(S)c1ncc[nH]1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20N6O2S2/c21-24(22,11-2-12(23)13-15-5-6-16-13)20-9-7-19(8-10-20)14-17-3-1-4-18-14/h1,3-6,12,23H,2,7-11H2,(H,15,16)
InChIKeyDGSJIZJNICIEDW-UHFFFAOYSA-N
XLogP0.71
TPSA95.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylsulfonylpiperazin-1-yl)pyrimidine
CID 6466592
4-pyrimidin-2-ylpiperazine-1-sulfonic acid
CID 142758234
2-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 47371249
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 2738375
N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide
CID 57203521
3,3-diphenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42439713
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide
CID 25285304
2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42440195
2-(1H-indol-3-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42439707
3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile
CID 137352967
N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide
CID 57138580

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol?
The IUPAC name of 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol (CID 57123655) is 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol?
The canonical SMILES for 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol is O=S(=O)(CCC(S)c1ncc[nH]1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol?
The InChIKey is DGSJIZJNICIEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S2/c21-24(22,11-2-12(23)13-15-5-6-16-13)20-9-7-19(8-10-20)14-17-3-1-4-18-14/h1,3-6,12,23H,2,7-11H2,(H,15,16).
What are the key properties of 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol?
1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol has a molecular weight of 368.49 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropane-1-thiol is sourced from PubChem (CID 57123655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).