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

C8H16N2O2S2 — CID 60914521

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H16N2O2S2/c1-7(6-8(9)13)10-2-4-14(11,12)5-3-10/h7H,2-6H2,1H3,(H2,9,13)
InChIKeyKCJNWNMQQUMKDN-UHFFFAOYSA-N
MW236.36 g/mol
LogP-0.22
Rot. Bonds3

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

3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide (PubChem CID 60914521) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide
PubChem CID60914521
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H16N2O2S2/c1-7(6-8(9)13)10-2-4-14(11,12)5-3-10/h7H,2-6H2,1H3,(H2,9,13)
InChIKeyKCJNWNMQQUMKDN-UHFFFAOYSA-N
XLogP-0.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide (CID 60914521) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide is CC(CC(N)=S)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide?
The InChIKey is KCJNWNMQQUMKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c1-7(6-8(9)13)10-2-4-14(11,12)5-3-10/h7H,2-6H2,1H3,(H2,9,13).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide?
3-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide has a molecular weight of 236.36 g/mol, XLogP of -0.22, 3 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)butanethioamide is sourced from PubChem (CID 60914521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).