5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide

C12H15ClN2O2S2 — CID 102883514

IUPAC5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide
SMILESCC1CS(=O)(=O)CCN1c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C12H15ClN2O2S2/c1-8-7-19(16,17)5-4-15(8)11-3-2-9(13)6-10(11)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18)
InChIKeyJHKROPVYVTVKIU-UHFFFAOYSA-N
MW318.85 g/mol
LogP1.60
Rot. Bonds2

About 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide

5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide (PubChem CID 102883514) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide
PubChem CID102883514
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC Name5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide
SMILESCC1CS(=O)(=O)CCN1c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C12H15ClN2O2S2/c1-8-7-19(16,17)5-4-15(8)11-3-2-9(13)6-10(11)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18)
InChIKeyJHKROPVYVTVKIU-UHFFFAOYSA-N
XLogP1.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 51.60
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 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide (CID 102883514) is 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide is CC1CS(=O)(=O)CCN1c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide?
The InChIKey is JHKROPVYVTVKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c1-8-7-19(16,17)5-4-15(8)11-3-2-9(13)6-10(11)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18).
What are the key properties of 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide?
5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide has a molecular weight of 318.85 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 102883514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).