[[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid

C11H20N2O4S — CID 54095220

IUPAC[[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid
SMILESCOC(=O)CCSC(CC(C)(C)C)=NNC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-11(2,3)7-8(12-13-10(15)16)18-6-5-9(14)17-4/h13H,5-7H2,1-4H3,(H,15,16)
InChIKeyMWQKFOAMOQLUKP-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.30
Rot. Bonds5

About [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid

[[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid (PubChem CID 54095220) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid.

Molecular Properties

Compound Name[[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid
PubChem CID54095220
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name[[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid
SMILESCOC(=O)CCSC(CC(C)(C)C)=NNC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-11(2,3)7-8(12-13-10(15)16)18-6-5-9(14)17-4/h13H,5-7H2,1-4H3,(H,15,16)
InChIKeyMWQKFOAMOQLUKP-UHFFFAOYSA-N
XLogP2.30
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid
CID 139671862
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropanoic acid
CID 129026288
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
CID 169211921
ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate
CID 14294148
2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate
CID 173461525
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide
CID 144941805
methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate
CID 144607951
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689

Frequently Asked Questions

What is the IUPAC name of [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid?
The IUPAC name of [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid (CID 54095220) is [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid.
What is the SMILES notation for [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid?
The canonical SMILES for [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid is COC(=O)CCSC(CC(C)(C)C)=NNC(=O)O.
What is the InChIKey of [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid?
The InChIKey is MWQKFOAMOQLUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-11(2,3)7-8(12-13-10(15)16)18-6-5-9(14)17-4/h13H,5-7H2,1-4H3,(H,15,16).
What are the key properties of [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid?
[[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid has a molecular weight of 276.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid is sourced from PubChem (CID 54095220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).