N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide

C12H22N2O3S — CID 64905632

IUPACN-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESNC1CCCCC1CNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O3S/c13-11-4-2-1-3-9(11)7-14-12(15)10-5-6-18(16,17)8-10/h9-11H,1-8,13H2,(H,14,15)
InChIKeySOCCAAUKBYYVOL-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.05
Rot. Bonds3

About N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide

N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 64905632) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID64905632
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC NameN-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESNC1CCCCC1CNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O3S/c13-11-4-2-1-3-9(11)7-14-12(15)10-5-6-18(16,17)8-10/h9-11H,1-8,13H2,(H,14,15)
InChIKeySOCCAAUKBYYVOL-UHFFFAOYSA-N
XLogP0.05
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)cyclohexanecarboxamide
CID 2964618
2-(1,1-dioxothiolan-3-yl)-N-cyclohexylacetamide
CID 3242717
N-(1,1-dioxothiolan-3-yl)cyclopentanecarboxamide
CID 16269011
Cambridge id 6317167
CID 3781083
2-cyclohexyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamide
CID 3899063
2-cyclohexyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)acetamide
CID 49724754
3-cyclohexyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)propanamide
CID 49724756
2-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-methylcyclohexyl)acetamide
CID 3841524
(3R)-N-(4-methylcyclohexyl)-1,1-dioxothiolane-3-carboxamide
CID 25676322
(3R)-N-cyclooctyl-1,1-dioxothiolane-3-carboxamide
CID 40013340
2-cyclopentylsulfonyl-N-(2,4-dimethylcyclohexyl)acetamide
CID 56789355
N-(1,1-dioxothiolan-3-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 136512475

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide (CID 64905632) is N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide is NC1CCCCC1CNC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is SOCCAAUKBYYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c13-11-4-2-1-3-9(11)7-14-12(15)10-5-6-18(16,17)8-10/h9-11H,1-8,13H2,(H,14,15).
What are the key properties of N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide?
N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64905632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).