N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide

C11H18N2O3S — CID 62804896

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide
SMILESNC(=S)CCN(C(=O)C1COCCO1)C1CC1
InChIInChI=1S/C11H18N2O3S/c12-10(17)3-4-13(8-1-2-8)11(14)9-7-15-5-6-16-9/h8-9H,1-7H2,(H2,12,17)
InChIKeyGJFGSYLHRRGCPC-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.07
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide (PubChem CID 62804896) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide
PubChem CID62804896
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide
SMILESNC(=S)CCN(C(=O)C1COCCO1)C1CC1
InChIInChI=1S/C11H18N2O3S/c12-10(17)3-4-13(8-1-2-8)11(14)9-7-15-5-6-16-9/h8-9H,1-7H2,(H2,12,17)
InChIKeyGJFGSYLHRRGCPC-UHFFFAOYSA-N
XLogP0.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-N-cyclobutyl-1,4-dioxane-2-carboxamide
CID 102874180
2-[cyclopropyl(1,4-dioxane-2-carbonyl)amino]acetic acid
CID 60825516
N-(3-aminopropyl)-N-cyclobutyl-1,4-dioxane-2-carboxamide
CID 102873929
N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide
CID 80658716
N-propyl-N-pyrrolidin-3-yl-1,4-dioxane-2-carboxamide
CID 62799373
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentylcyclopropanecarboxamide
CID 82103875
N-[1-[cyclopropyl(1,4-dioxane-2-carbonyl)amino]-2-methylpropan-2-yl]-1,4-dioxane-2-carboxamide
CID 86806973
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyloxane-2-carboxamide
CID 76937461
N-(2-aminoethyl)-N-cyclopentyloxane-3-carboxamide
CID 63755880
N-(2-aminoethyl)-N-cyclopentyloxolane-2-carboxamide
CID 63754436
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[methyl(oxolan-3-yl)amino]propanamide
CID 82737626
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)oxane-3-carboxamide
CID 55151618

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide (CID 62804896) is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide is NC(=S)CCN(C(=O)C1COCCO1)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide?
The InChIKey is GJFGSYLHRRGCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c12-10(17)3-4-13(8-1-2-8)11(14)9-7-15-5-6-16-9/h8-9H,1-7H2,(H2,12,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide has a molecular weight of 258.34 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62804896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).