(E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide

C7H13NOS — CID 135963002

IUPAC(E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide
SMILESC/C(O)=C(/C)C(=S)N(C)C
InChIInChI=1S/C7H13NOS/c1-5(6(2)9)7(10)8(3)4/h9H,1-4H3/b6-5+
InChIKeyVZXAELVIBQEJFD-AATRIKPKSA-N
MW159.25 g/mol
LogP1.73
Rot. Bonds1

About (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide

(E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide (PubChem CID 135963002) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide
PubChem CID135963002
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name(E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide
SMILESC/C(O)=C(/C)C(=S)N(C)C
InChIInChI=1S/C7H13NOS/c1-5(6(2)9)7(10)8(3)4/h9H,1-4H3/b6-5+
InChIKeyVZXAELVIBQEJFD-AATRIKPKSA-N
XLogP1.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylethanethioamide;hydrazine
CID 159847458
2-(dimethylamino)-N-methyl-2-sulfanylideneacetamide
CID 55288321
cobalt;bis(ethanethioic O-acid)
CID 178067462
N,N-dimethylcarbamothioyl fluoride
CID 71367406
N-methyl-N-(silylmethyl)ethanethioamide
CID 164985066
cesium dimethylamino(sulfanylidene)methaneselenolate
CID 102272545
tetrakis(N,N-dimethylcarbamodithioate);zirconium(4+)
CID 174384958
CID 54599967
CID 54599967
disodium bis(N,N-dimethylcarbamodithioate)
CID 160761819
dimethylcarbamodithioic acid;iron(2+)
CID 23619204
potassium N,N-dimethylcarbamodithioate
CID 23662387
sodium dimethylcarbamodithioic acid
CID 19877808

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide?
The IUPAC name of (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide (CID 135963002) is (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide.
What is the SMILES notation for (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide?
The canonical SMILES for (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide is C/C(O)=C(/C)C(=S)N(C)C.
What is the InChIKey of (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide?
The InChIKey is VZXAELVIBQEJFD-AATRIKPKSA-N. The full InChI is InChI=1S/C7H13NOS/c1-5(6(2)9)7(10)8(3)4/h9H,1-4H3/b6-5+.
What are the key properties of (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide?
(E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide has a molecular weight of 159.25 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N,N,2-trimethylbut-2-enethioamide is sourced from PubChem (CID 135963002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).