[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate

C10H20N2O3S2 — CID 12629016

IUPAC[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(\C(SC)S(C)=O)C(C)(C)C
InChIInChI=1S/C10H20N2O3S2/c1-10(2,3)7(8(16-5)17(6)14)12-15-9(13)11-4/h8H,1-6H3,(H,11,13)/b12-7+
InChIKeySXDNYWSQOKSMRO-KPKJPENVSA-N
MW280.42 g/mol
LogP1.81
Rot. Bonds4

About [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate

[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate (PubChem CID 12629016) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.42 g/mol. Its IUPAC name is [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
PubChem CID12629016
Molecular FormulaC10H20N2O3S2
Molecular Weight280.42 g/mol
Exact Mass280.09
IUPAC Name[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(\C(SC)S(C)=O)C(C)(C)C
InChIInChI=1S/C10H20N2O3S2/c1-10(2,3)7(8(16-5)17(6)14)12-15-9(13)11-4/h8H,1-6H3,(H,11,13)/b12-7+
InChIKeySXDNYWSQOKSMRO-KPKJPENVSA-N
XLogP1.81
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate
CID 92843730
[[1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-ylidene]amino] N-methylcarbamate
CID 71394467
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
[(1-ethylsulfinyl-3-methylbutan-2-ylidene)amino] N-methylcarbamate
CID 54268424
[(1-ethylsulfinyl-3-methylbutylidene)amino] N-methylcarbamate
CID 173461705
[(E)-[ethyl(methyl)-λ4-sulfanylidene]amino] N-methylcarbamate
CID 11435132
[[1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54359627
[(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate
CID 173461791

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate?
The IUPAC name of [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate (CID 12629016) is [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate?
The canonical SMILES for [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate is CNC(=O)O/N=C(\C(SC)S(C)=O)C(C)(C)C.
What is the InChIKey of [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate?
The InChIKey is SXDNYWSQOKSMRO-KPKJPENVSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-10(2,3)7(8(16-5)17(6)14)12-15-9(13)11-4/h8H,1-6H3,(H,11,13)/b12-7+.
What are the key properties of [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate?
[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate has a molecular weight of 280.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate is sourced from PubChem (CID 12629016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).