[(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate

C7H14N2O3S — CID 92843730

IUPAC[(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(/C)[C@@H](C)[S@@](C)=O
InChIInChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/t6-,13-/m1/s1
InChIKeyRCTCYOQIGNPQJH-VWYJDRFXSA-N
MW206.27 g/mol
LogP0.49
Rot. Bonds3

About [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate

[(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate (PubChem CID 92843730) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate
PubChem CID92843730
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name[(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(/C)[C@@H](C)[S@@](C)=O
InChIInChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/t6-,13-/m1/s1
InChIKeyRCTCYOQIGNPQJH-VWYJDRFXSA-N
XLogP0.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(1-ethylsulfinyl-3-methylbutan-2-ylidene)amino] N-methylcarbamate
CID 54268424
[(1-ethylsulfinyl-3-methylbutylidene)amino] N-methylcarbamate
CID 173461705
[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
CID 12629016
[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate
CID 129223532
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
[(E)-[ethyl(methyl)-λ4-sulfanylidene]amino] N-methylcarbamate
CID 11435132
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
2-methylpropyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461736
CID 90475735
CID 90475735
[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate
CID 30150
ethane;[(Z)-1-phenylethylideneamino] N-methylcarbamate
CID 172950425
methyl N-(methylcarbamoyloxy)butanimidate
CID 173461577

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate?
The IUPAC name of [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate (CID 92843730) is [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate.
What is the SMILES notation for [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate?
The canonical SMILES for [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate is CNC(=O)O/N=C(/C)[C@@H](C)[S@@](C)=O.
What is the InChIKey of [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate?
The InChIKey is RCTCYOQIGNPQJH-VWYJDRFXSA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/t6-,13-/m1/s1.
What are the key properties of [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate?
[(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate has a molecular weight of 206.27 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate is sourced from PubChem (CID 92843730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).