[(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate

C14H23N3O5S — CID 54322866

IUPAC[(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate
SMILESCC(C)C(=O)C(C)(C)SN(C)C(=O)ON=C1OCCN(C)C1=O
InChIInChI=1S/C14H23N3O5S/c1-9(2)10(18)14(3,4)23-17(6)13(20)22-15-11-12(19)16(5)7-8-21-11/h9H,7-8H2,1-6H3
InChIKeySSWBCHDDXMCHBO-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.51
Rot. Bonds5

About [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate

[(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate (PubChem CID 54322866) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Name[(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate
PubChem CID54322866
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Name[(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate
SMILESCC(C)C(=O)C(C)(C)SN(C)C(=O)ON=C1OCCN(C)C1=O
InChIInChI=1S/C14H23N3O5S/c1-9(2)10(18)14(3,4)23-17(6)13(20)22-15-11-12(19)16(5)7-8-21-11/h9H,7-8H2,1-6H3
InChIKeySSWBCHDDXMCHBO-UHFFFAOYSA-N
XLogP1.51
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate?
The IUPAC name of [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate (CID 54322866) is [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate.
What is the SMILES notation for [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate?
The canonical SMILES for [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate is CC(C)C(=O)C(C)(C)SN(C)C(=O)ON=C1OCCN(C)C1=O.
What is the InChIKey of [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate?
The InChIKey is SSWBCHDDXMCHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-9(2)10(18)14(3,4)23-17(6)13(20)22-15-11-12(19)16(5)7-8-21-11/h9H,7-8H2,1-6H3.
What are the key properties of [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate?
[(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate has a molecular weight of 345.42 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methyl-3-oxomorpholin-2-ylidene)amino] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate is sourced from PubChem (CID 54322866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).