N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide

C13H24N2O3S — CID 103970156

IUPACN-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESNCC1(CNC(=O)C2CCS(=O)(=O)C2)CCCCC1
InChIInChI=1S/C13H24N2O3S/c14-9-13(5-2-1-3-6-13)10-15-12(16)11-4-7-19(17,18)8-11/h11H,1-10,14H2,(H,15,16)
InChIKeyLEILZCBYFUFOKB-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.45
Rot. Bonds4

About N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide

N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 103970156) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID103970156
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC NameN-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESNCC1(CNC(=O)C2CCS(=O)(=O)C2)CCCCC1
InChIInChI=1S/C13H24N2O3S/c14-9-13(5-2-1-3-6-13)10-15-12(16)11-4-7-19(17,18)8-11/h11H,1-10,14H2,(H,15,16)
InChIKeyLEILZCBYFUFOKB-UHFFFAOYSA-N
XLogP0.45
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-cyclohexylacetamide
CID 3242717
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
4-butyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)cyclohexanecarboxamide
CID 49724757
N-{[2-(Propane-1-sulfonyl)-2-azaspiro[4.5]decan-4-YL]methyl}acetamide
CID 124078151
N-{[2-(Propane-2-sulfonyl)-2-azaspiro[4.5]decan-4-YL]methyl}acetamide
CID 124078155
2-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-methylcyclohexyl)acetamide
CID 3841524
(3R)-N-(4-methylcyclohexyl)-1,1-dioxothiolane-3-carboxamide
CID 25676322
N-(1,1-dioxothiolan-3-yl)cyclohexylcarboxamide
CID 2835686
N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide
CID 130253002
N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide
CID 130272383

Frequently Asked Questions

What is the IUPAC name of N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide (CID 103970156) is N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide is NCC1(CNC(=O)C2CCS(=O)(=O)C2)CCCCC1.
What is the InChIKey of N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is LEILZCBYFUFOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c14-9-13(5-2-1-3-6-13)10-15-12(16)11-4-7-19(17,18)8-11/h11H,1-10,14H2,(H,15,16).
What are the key properties of N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide?
N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 288.41 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 103970156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).