N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide

C10H18N2O2S2 — CID 2906463

IUPACN-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
SMILESO=S1(=O)CCC(NC(=S)N2CCCCC2)C1
InChIInChI=1S/C10H18N2O2S2/c13-16(14)7-4-9(8-16)11-10(15)12-5-2-1-3-6-12/h9H,1-8H2,(H,11,15)
InChIKeyNBQGTGFVYJUKCR-UHFFFAOYSA-N
MW262.40 g/mol
LogP0.53
Rot. Bonds1

About N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide

N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide (PubChem CID 2906463) has the molecular formula C10H18N2O2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
PubChem CID2906463
Molecular FormulaC10H18N2O2S2
Molecular Weight262.40 g/mol
Exact Mass262.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
SMILESO=S1(=O)CCC(NC(=S)N2CCCCC2)C1
InChIInChI=1S/C10H18N2O2S2/c13-16(14)7-4-9(8-16)11-10(15)12-5-2-1-3-6-12/h9H,1-8H2,(H,11,15)
InChIKeyNBQGTGFVYJUKCR-UHFFFAOYSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxidotetrahydrothiophen-3-yl)piperidine-1-carboxamide
CID 661573
N-(1,1-dioxidotetrahydro-3-thienyl)-1-azepanecarbothioamide
CID 2906191
N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 7190340
1-(1,1-Dioxidotetrahydrothiophen-3-yl)piperidinium
CID 5149802
1-Cyclohexyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)-1-methylthiourea
CID 2905889
3-Methyl-3-[(piperidylthioxomethyl)amino]thiolane-1,1-dione
CID 2906592
N-(4-methylsulfinylbutyl)piperidine-1-carbothioamide
CID 87098311
4-Pentylsulfonylpiperidine-1-carbothioamide
CID 87496939
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]piperidine-1-carbothioamide
CID 1957395
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]piperidine-1-carbothioamide
CID 1957396
1-(1,1-Dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3366776
N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
CID 3449294

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide (CID 2906463) is N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide is O=S1(=O)CCC(NC(=S)N2CCCCC2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The InChIKey is NBQGTGFVYJUKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S2/c13-16(14)7-4-9(8-16)11-10(15)12-5-2-1-3-6-12/h9H,1-8H2,(H,11,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide has a molecular weight of 262.40 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 2906463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).