1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide

C12H20N2O3S2 — CID 79875974

IUPAC1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(C(N)=S)(N2C(=O)C(C)(C)S2(=O)=O)CC1
InChIInChI=1S/C12H20N2O3S2/c1-8-4-6-12(7-5-8,9(13)18)14-10(15)11(2,3)19(14,16)17/h8H,4-7H2,1-3H3,(H2,13,18)
InChIKeyISHHLGGATXHSKO-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.17
Rot. Bonds2

About 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide

1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide (PubChem CID 79875974) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide
PubChem CID79875974
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(C(N)=S)(N2C(=O)C(C)(C)S2(=O)=O)CC1
InChIInChI=1S/C12H20N2O3S2/c1-8-4-6-12(7-5-8,9(13)18)14-10(15)11(2,3)19(14,16)17/h8H,4-7H2,1-3H3,(H2,13,18)
InChIKeyISHHLGGATXHSKO-UHFFFAOYSA-N
XLogP1.17
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide (CID 79875974) is 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide is CC1CCC(C(N)=S)(N2C(=O)C(C)(C)S2(=O)=O)CC1.
What is the InChIKey of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is ISHHLGGATXHSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-8-4-6-12(7-5-8,9(13)18)14-10(15)11(2,3)19(14,16)17/h8H,4-7H2,1-3H3,(H2,13,18).
What are the key properties of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide?
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 304.44 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 79875974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).