1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide

C13H24N2O3S — CID 64554877

IUPAC1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(N)(C(=O)NC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C13H24N2O3S/c1-10-4-2-6-13(14,8-10)12(16)15-11-5-3-7-19(17,18)9-11/h10-11H,2-9,14H2,1H3,(H,15,16)
InChIKeyLSJRJQBMEAITAT-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.59
Rot. Bonds2

About 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide

1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide (PubChem CID 64554877) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide
PubChem CID64554877
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(N)(C(=O)NC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C13H24N2O3S/c1-10-4-2-6-13(14,8-10)12(16)15-11-5-3-7-19(17,18)9-11/h10-11H,2-9,14H2,1H3,(H,15,16)
InChIKeyLSJRJQBMEAITAT-UHFFFAOYSA-N
XLogP0.59
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-cyclopentyl-3-methylcyclohexane-1-carboxamide
CID 64548983
1-amino-N-(4,4-dimethylcyclohexyl)-3-methylcyclohexane-1-carboxamide
CID 64554668
1-(aminomethyl)-N-(1,1-dioxothian-3-yl)cyclopentane-1-carboxamide
CID 63921726
1-amino-N-hydroxy-3-methylcyclohexane-1-carboxamide
CID 64555298
1-amino-3-methyl-N-(2-methylcyclopentyl)cyclohexane-1-carboxamide
CID 64553819
1-amino-N-(2,3-dimethylcyclopentyl)-3-methylcyclohexane-1-carboxamide
CID 64909548
1-amino-N-(2-hydroxycyclohexyl)-3-methylcyclohexane-1-carboxamide
CID 64552758
1-amino-N-ethyl-3-methylcyclohexane-1-carboxamide
CID 64549188
1-amino-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-methylcyclohexane-1-carboxamide
CID 64551452
1-amino-N-(1,1-dioxothian-4-yl)cyclopentane-1-carboxamide
CID 54925385
(3R)-N-[(3R)-1,1-dioxothian-3-yl]-3-methylpiperidine-3-carboxamide
CID 129369661
(1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103810951

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide (CID 64554877) is 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide is CC1CCCC(N)(C(=O)NC2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide?
The InChIKey is LSJRJQBMEAITAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10-4-2-6-13(14,8-10)12(16)15-11-5-3-7-19(17,18)9-11/h10-11H,2-9,14H2,1H3,(H,15,16).
What are the key properties of 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide?
1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide has a molecular weight of 288.41 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(1,1-dioxothian-3-yl)-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 64554877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).