2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide

C12H16N2O3S2 — CID 107468961

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16N2O3S2/c1-17-10-4-2-3-9(12(13)18)11(10)14-5-7-19(15,16)8-6-14/h2-4H,5-8H2,1H3,(H2,13,18)
InChIKeyGLWYMTORYGPCNS-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.56
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide (PubChem CID 107468961) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide
PubChem CID107468961
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16N2O3S2/c1-17-10-4-2-3-9(12(13)18)11(10)14-5-7-19(15,16)8-6-14/h2-4H,5-8H2,1H3,(H2,13,18)
InChIKeyGLWYMTORYGPCNS-UHFFFAOYSA-N
XLogP0.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide
CID 130744618
2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide
CID 107468678
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339019
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-methoxyphenyl)methanone
CID 110721382
4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide
CID 43669686
2-ethyl-3-methoxybenzenecarbothioamide
CID 91875220
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
1-(3-carbamoyl-2-pyridinyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
CID 70755771
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide
CID 107108425
2,3-dimethoxybenzamide;hydrate
CID 141005510
3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carbothioamide
CID 62683934

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide (CID 107468961) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide is COc1cccc(C(N)=S)c1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide?
The InChIKey is GLWYMTORYGPCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-17-10-4-2-3-9(12(13)18)11(10)14-5-7-19(15,16)8-6-14/h2-4H,5-8H2,1H3,(H2,13,18).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 107468961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).