[4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid

C9H16N2O4S — CID 146192283

IUPAC[4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid
SMILESCON(C)C(=O)C1(NC(=O)O)CCSCC1
InChIInChI=1S/C9H16N2O4S/c1-11(15-2)7(12)9(10-8(13)14)3-5-16-6-4-9/h10H,3-6H2,1-2H3,(H,13,14)
InChIKeyXEAVOIXBXIQPCV-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.54
Rot. Bonds3

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

[4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid (PubChem CID 146192283) 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]carbamic acid.

Molecular Properties

Compound Name[4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid
PubChem CID146192283
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name[4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid
SMILESCON(C)C(=O)C1(NC(=O)O)CCSCC1
InChIInChI=1S/C9H16N2O4S/c1-11(15-2)7(12)9(10-8(13)14)3-5-16-6-4-9/h10H,3-6H2,1-2H3,(H,13,14)
InChIKeyXEAVOIXBXIQPCV-UHFFFAOYSA-N
XLogP0.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[methoxy(methyl)carbamoyl]cyclobutyl]carbamic acid
CID 90237916
[4-[methoxy(methyl)carbamoyl]thian-4-yl] carbamate
CID 175260370
1-amino-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 65464735
methyl 4-(propan-2-ylamino)thiane-4-carboxylate
CID 61317383
N-methoxy-N-methyl-1-methylsulfanylcyclopropane-1-carboxamide
CID 131206795
3-(2-methoxyethylamino)thiolane-3-carboxylic acid
CID 61341762
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
1-cyclopropyl-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 137408252
N-methoxy-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 130361058
methyl 4-hydroxythiane-4-carboxylate
CID 62214662
(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid
CID 87333790
tert-butyl 2-[1-[methoxy(methyl)carbamoyl]cyclopropyl]acetate
CID 58431089

Frequently Asked Questions

What is the IUPAC name of [4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid?
The IUPAC name of [4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid (CID 146192283) is [4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid.
What is the SMILES notation for [4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid?
The canonical SMILES for [4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid is CON(C)C(=O)C1(NC(=O)O)CCSCC1.
What is the InChIKey of [4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid?
The InChIKey is XEAVOIXBXIQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-11(15-2)7(12)9(10-8(13)14)3-5-16-6-4-9/h10H,3-6H2,1-2H3,(H,13,14).
What are the key properties of [4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid?
[4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid has a molecular weight of 248.30 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methoxy(methyl)carbamoyl]thian-4-yl]carbamic acid is sourced from PubChem (CID 146192283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).