N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide

C10H18N2O3S2 — CID 113422081

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCC(C(N)=S)N(C)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18N2O3S2/c1-7(9(11)16)12(2)10(13)8-5-3-4-6-17(8,14)15/h7-8H,3-6H2,1-2H3,(H2,11,16)
InChIKeyBOPWAGXNZHNLSE-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.09
Rot. Bonds3

About N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide (PubChem CID 113422081) has the molecular formula C10H18N2O3S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
PubChem CID113422081
Molecular FormulaC10H18N2O3S2
Molecular Weight278.40 g/mol
Exact Mass278.08
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCC(C(N)=S)N(C)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18N2O3S2/c1-7(9(11)16)12(2)10(13)8-5-3-4-6-17(8,14)15/h7-8H,3-6H2,1-2H3,(H2,11,16)
InChIKeyBOPWAGXNZHNLSE-UHFFFAOYSA-N
XLogP0.09
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.09
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-(1-amino-1-sulfanylidenepropan-2-yl)-N-methylcyclooctanecarboxamide
CID 65018667
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
N-methyl-N-(1-methylsulfonylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 136530241
N-[2-(aminomethyl)cyclohexyl]-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104520756
N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408
N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522278
ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate
CID 104520869
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104520754
2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one
CID 115018608
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
CID 104517569
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide (CID 113422081) is N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide is CC(C(N)=S)N(C)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is BOPWAGXNZHNLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S2/c1-7(9(11)16)12(2)10(13)8-5-3-4-6-17(8,14)15/h7-8H,3-6H2,1-2H3,(H2,11,16).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 278.40 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 113422081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).