N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide

C12H24N2O3S — CID 114178123

IUPACN-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C)C(CCN)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H24N2O3S/c1-9(2)10(6-7-13)14-12(15)11-5-3-4-8-18(11,16)17/h9-11H,3-8,13H2,1-2H3,(H,14,15)
InChIKeyMDYIBQNWJPFVNT-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.44
Rot. Bonds5

About N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide

N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide (PubChem CID 114178123) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
PubChem CID114178123
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C)C(CCN)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H24N2O3S/c1-9(2)10(6-7-13)14-12(15)11-5-3-4-8-18(11,16)17/h9-11H,3-8,13H2,1-2H3,(H,14,15)
InChIKeyMDYIBQNWJPFVNT-UHFFFAOYSA-N
XLogP0.44
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-(2-amino-1-cyclopentylethyl)-1,1-dioxothiane-2-carboxamide
CID 106737660
N-(1-amino-4-methylpentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 106356963
N-(1-hydroxypentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 113428473
N-(1-amino-4-methylpentan-3-yl)-2-methylcyclopentane-1-carboxamide
CID 106356810
N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104521741
N-(1-amino-2,4-dimethylpentan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104520835
N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
N-(2-aminopropyl)-1,1-dioxothiolane-2-carboxamide
CID 164655113
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiolane-2-carboxamide
CID 164654059

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide (CID 114178123) is N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide is CC(C)C(CCN)NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is MDYIBQNWJPFVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-9(2)10(6-7-13)14-12(15)11-5-3-4-8-18(11,16)17/h9-11H,3-8,13H2,1-2H3,(H,14,15).
What are the key properties of N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide?
N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 276.40 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 114178123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).