N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide

C12H22N2O2S — CID 62213541

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide
SMILESCCN(CC(C)C(N)=S)C(=O)C1CCCCO1
InChIInChI=1S/C12H22N2O2S/c1-3-14(8-9(2)11(13)17)12(15)10-6-4-5-7-16-10/h9-10H,3-8H2,1-2H3,(H2,13,17)
InChIKeyFIVGVIFJVWFAHR-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.33
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide (PubChem CID 62213541) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide
PubChem CID62213541
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide
SMILESCCN(CC(C)C(N)=S)C(=O)C1CCCCO1
InChIInChI=1S/C12H22N2O2S/c1-3-14(8-9(2)11(13)17)12(15)10-6-4-5-7-16-10/h9-10H,3-8H2,1-2H3,(H2,13,17)
InChIKeyFIVGVIFJVWFAHR-UHFFFAOYSA-N
XLogP1.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[(2R)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
CID 104855658
3-[ethyl(oxane-2-carbonyl)amino]propanoic acid
CID 62213143
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-3-methylpiperidine-1-carboxamide
CID 79159462
3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid
CID 82324305
N-(2-hydroxypropyl)-N-methyloxane-2-carboxamide
CID 62334074
N-(1-bromopropan-2-yl)-N-methyloxane-2-carboxamide
CID 104556334
N-(2-bromopropyl)-N-methyloxane-2-carboxamide
CID 80665099
N-ethyl-N-prop-2-enyloxolane-2-carboxamide
CID 84558498
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 106892916
methyl 2-[(2-methoxy-2-oxoethyl)-(oxane-2-carbonyl)amino]acetate
CID 55151948
N-(azetidin-3-yl)-N-ethyloxane-2-carboxamide
CID 66182525
N-butyl-N-(2-hydroxyethyl)oxane-2-carboxamide
CID 62213009

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide (CID 62213541) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide is CCN(CC(C)C(N)=S)C(=O)C1CCCCO1.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide?
The InChIKey is FIVGVIFJVWFAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-3-14(8-9(2)11(13)17)12(15)10-6-4-5-7-16-10/h9-10H,3-8H2,1-2H3,(H2,13,17).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide has a molecular weight of 258.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyloxane-2-carboxamide is sourced from PubChem (CID 62213541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).