1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide

C15H22N2O2S — CID 61124904

IUPAC1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(N2C(=O)C3CCCCC3C2=O)CCCCC1
InChIInChI=1S/C15H22N2O2S/c16-14(20)15(8-4-1-5-9-15)17-12(18)10-6-2-3-7-11(10)13(17)19/h10-11H,1-9H2,(H2,16,20)
InChIKeyCKMUNHSMSUJFEO-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.15
Rot. Bonds2

About 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide

1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide (PubChem CID 61124904) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide
PubChem CID61124904
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(N2C(=O)C3CCCCC3C2=O)CCCCC1
InChIInChI=1S/C15H22N2O2S/c16-14(20)15(8-4-1-5-9-15)17-12(18)10-6-2-3-7-11(10)13(17)19/h10-11H,1-9H2,(H2,16,20)
InChIKeyCKMUNHSMSUJFEO-UHFFFAOYSA-N
XLogP2.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 103979554
1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide
CID 64837060
1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
CID 55156740
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide
CID 61123583
1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide
CID 61122122
2-[1-(hydroxymethyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 62520018
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
CID 103551887
1-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)cyclopentane-1-carbothioamide
CID 61123119
2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 106299471
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide
CID 79875812
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 101060427
2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59305861

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide (CID 61124904) is 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide is NC(=S)C1(N2C(=O)C3CCCCC3C2=O)CCCCC1.
What is the InChIKey of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide?
The InChIKey is CKMUNHSMSUJFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c16-14(20)15(8-4-1-5-9-15)17-12(18)10-6-2-3-7-11(10)13(17)19/h10-11H,1-9H2,(H2,16,20).
What are the key properties of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide?
1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide has a molecular weight of 294.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide is sourced from PubChem (CID 61124904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).