[4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate

C9H16N2O4S — CID 175260370

IUPAC[4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate
SMILESCON(C)C(=O)C1(OC(N)=O)CCSCC1
InChIInChI=1S/C9H16N2O4S/c1-11(14-2)7(12)9(15-8(10)13)3-5-16-6-4-9/h3-6H2,1-2H3,(H2,10,13)
InChIKeyPIIZKNZWCAOUBL-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.37
Rot. Bonds3

About [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate

[4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate (PubChem CID 175260370) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate.

Molecular Properties

Compound Name[4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate
PubChem CID175260370
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name[4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate
SMILESCON(C)C(=O)C1(OC(N)=O)CCSCC1
InChIInChI=1S/C9H16N2O4S/c1-11(14-2)7(12)9(15-8(10)13)3-5-16-6-4-9/h3-6H2,1-2H3,(H2,10,13)
InChIKeyPIIZKNZWCAOUBL-UHFFFAOYSA-N
XLogP0.37
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 65464735
[4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid
CID 146192283
4-amino-N-methoxy-N-methyloxane-4-carboxamide
CID 115294673
N-methoxy-N-methyl-1-methylsulfanylcyclopropane-1-carboxamide
CID 131206795
1-cyclopropyl-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 137408252
N-methoxy-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 130361058
N-methoxy-N-methyl-1-phenylmethoxycyclopropane-1-carboxamide
CID 164919372
N-methoxy-N-methyl-1-azabicyclo[2.2.1]heptane-4-carboxamide
CID 15663618
N-methoxy-N,3-dimethylazetidine-3-carboxamide
CID 130808649
N-methoxy-N,1-dimethylcycloprop-2-ene-1-carboxamide
CID 89246188
[1-[methoxy(methyl)carbamoyl]cyclobutyl]carbamic acid
CID 90237916
methyl 4-hydroxythiane-4-carboxylate
CID 62214662

Frequently Asked Questions

What is the IUPAC name of [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate?
The IUPAC name of [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate (CID 175260370) is [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate.
What is the SMILES notation for [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate?
The canonical SMILES for [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate is CON(C)C(=O)C1(OC(N)=O)CCSCC1.
What is the InChIKey of [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate?
The InChIKey is PIIZKNZWCAOUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-11(14-2)7(12)9(15-8(10)13)3-5-16-6-4-9/h3-6H2,1-2H3,(H2,10,13).
What are the key properties of [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate?
[4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate has a molecular weight of 248.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate is sourced from PubChem (CID 175260370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).