4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide

C12H16N2O4S3 — CID 102883472

IUPAC4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2O4S3/c1-9-8-20(15,16)7-6-14(9)21(17,18)11-4-2-10(3-5-11)12(13)19/h2-5,9H,6-8H2,1H3,(H2,13,19)
InChIKeyURRFILXDXOTQGT-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.13
Rot. Bonds3

About 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide

4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide (PubChem CID 102883472) has the molecular formula C12H16N2O4S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide
PubChem CID102883472
Molecular FormulaC12H16N2O4S3
Molecular Weight348.47 g/mol
Exact Mass348.03
IUPAC Name4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2O4S3/c1-9-8-20(15,16)7-6-14(9)21(17,18)11-4-2-10(3-5-11)12(13)19/h2-5,9H,6-8H2,1H3,(H2,13,19)
InChIKeyURRFILXDXOTQGT-UHFFFAOYSA-N
XLogP0.13
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.13
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

1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine
CID 102884344
4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43542367
2-methoxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882311
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 102882974
4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 114593322
(3S)-3-methyl-4-methylsulfonyl-1,4-thiazinane 1,1-dioxide
CID 167985024
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 62479576
[2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]methanamine
CID 102883116
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline
CID 102882331
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 63515136
4-(4-amino-2-methylpiperidin-1-yl)sulfonylbenzamide
CID 115312529
5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882366

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide (CID 102883472) is 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide is CC1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide?
The InChIKey is URRFILXDXOTQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S3/c1-9-8-20(15,16)7-6-14(9)21(17,18)11-4-2-10(3-5-11)12(13)19/h2-5,9H,6-8H2,1H3,(H2,13,19).
What are the key properties of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide?
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide has a molecular weight of 348.47 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide is sourced from PubChem (CID 102883472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).