[(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate

C12H20N4O2S — CID 88794477

IUPAC[(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(/CSc1nccn1C)C(C)(C)C
InChIInChI=1S/C12H20N4O2S/c1-12(2,3)9(15-18-11(17)13-4)8-19-10-14-6-7-16(10)5/h6-7H,8H2,1-5H3,(H,13,17)/b15-9-
InChIKeyLACBEUSJWPPJJY-DHDCSXOGSA-N
MW284.39 g/mol
LogP2.27
Rot. Bonds4

About [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate

[(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate (PubChem CID 88794477) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate
PubChem CID88794477
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name[(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(/CSc1nccn1C)C(C)(C)C
InChIInChI=1S/C12H20N4O2S/c1-12(2,3)9(15-18-11(17)13-4)8-19-10-14-6-7-16(10)5/h6-7H,8H2,1-5H3,(H,13,17)/b15-9-
InChIKeyLACBEUSJWPPJJY-DHDCSXOGSA-N
XLogP2.27
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate?
The IUPAC name of [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate (CID 88794477) is [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate.
What is the SMILES notation for [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate?
The canonical SMILES for [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate is CNC(=O)O/N=C(/CSc1nccn1C)C(C)(C)C.
What is the InChIKey of [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate?
The InChIKey is LACBEUSJWPPJJY-DHDCSXOGSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-12(2,3)9(15-18-11(17)13-4)8-19-10-14-6-7-16(10)5/h6-7H,8H2,1-5H3,(H,13,17)/b15-9-.
What are the key properties of [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate?
[(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate has a molecular weight of 284.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate is sourced from PubChem (CID 88794477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).