1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide

C11H20N2O2S2 — CID 61122924

IUPAC1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(C(N)=S)(N2CCCS2(=O)=O)CC1
InChIInChI=1S/C11H20N2O2S2/c1-9-3-5-11(6-4-9,10(12)16)13-7-2-8-17(13,14)15/h9H,2-8H2,1H3,(H2,12,16)
InChIKeyXBAIDCQXQHUDPG-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.26
Rot. Bonds2

About 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide

1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61122924) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide
PubChem CID61122924
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(C(N)=S)(N2CCCS2(=O)=O)CC1
InChIInChI=1S/C11H20N2O2S2/c1-9-3-5-11(6-4-9,10(12)16)13-7-2-8-17(13,14)15/h9H,2-8H2,1H3,(H2,12,16)
InChIKeyXBAIDCQXQHUDPG-UHFFFAOYSA-N
XLogP1.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)-4-methylcyclohexyl]-N-ethyl-2-methylpropane-2-sulfonamide
CID 55232810
N-[1-(aminomethyl)-4-methylcyclohexyl]-N,3-dimethylbutane-1-sulfonamide
CID 55261492
4-Ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122475
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)cyclopentane-1-carbothioamide
CID 61122725
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)cyclohexane-1-carbothioamide
CID 61122923
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbothioamide
CID 61122925
4-Methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61123275
2-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide
CID 61123325
2-Cyclohexyl-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanethioamide
CID 61123527
N-[1-(aminomethyl)cyclopentyl]-1-cyclohexyl-N-ethylmethanesulfonamide
CID 62007437
N-[1-(aminomethyl)-4-methylcyclohexyl]-N-methylpropane-2-sulfonamide
CID 62008214
N-[1-(aminomethyl)-4-methylcyclohexyl]-N-ethylpropane-1-sulfonamide
CID 62008810

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide (CID 61122924) is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide is CC1CCC(C(N)=S)(N2CCCS2(=O)=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is XBAIDCQXQHUDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c1-9-3-5-11(6-4-9,10(12)16)13-7-2-8-17(13,14)15/h9H,2-8H2,1H3,(H2,12,16).
What are the key properties of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide?
1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 276.43 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61122924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).