3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide

C9H18N2O2S2 — CID 43581492

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O2S2/c1-2-8(7-9(10)14)11-3-5-15(12,13)6-4-11/h8H,2-7H2,1H3,(H2,10,14)
InChIKeyPHFXVERZRJYKES-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.17
Rot. Bonds4

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide

3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide (PubChem CID 43581492) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide
PubChem CID43581492
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O2S2/c1-2-8(7-9(10)14)11-3-5-15(12,13)6-4-11/h8H,2-7H2,1H3,(H2,10,14)
InChIKeyPHFXVERZRJYKES-UHFFFAOYSA-N
XLogP0.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methanesulfonylethyl)piperidin-4-amine
CID 49817087
N-(2-ethylsulfonylethyl)-N-methyl-2-(1-methylpiperidin-2-yl)ethanamine
CID 71988847
N-(1-ethylsulfonylpropan-2-yl)-1-propan-2-ylpiperidin-4-amine
CID 86811497
4-(dimethylsulfamoylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]piperidine
CID 129529395
1-[2-(Methylsulfonyl)ethyl]piperidin-4-amine dihydrochloride
CID 54758999
1-[2-(Methylsulfonyl)ethyl]-4-piperidinamine dihydrochloride hydrate
CID 73012370
N-[2-(ethylthio)-1-methylethyl]-1-(methylsulfonyl)piperidin-4-amine
CID 56708476
N-(1-methylpiperidin-4-yl)ethanesulfonamide
CID 22772546
N-(1-methylpiperidin-4-yl)butane-1-sulfonamide
CID 22772547
N-(1-ethylpiperidin-4-yl)ethanesulfonamide
CID 22772590
N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide
CID 22772687
4-(4-Aminopiperidin-1-yl)tetrahydro-2H-thiopyran 1,1-dioxide
CID 43615336

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide (CID 43581492) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide is CCC(CC(N)=S)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide?
The InChIKey is PHFXVERZRJYKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-2-8(7-9(10)14)11-3-5-15(12,13)6-4-11/h8H,2-7H2,1H3,(H2,10,14).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide?
3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide has a molecular weight of 250.39 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanethioamide is sourced from PubChem (CID 43581492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).