methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate

C8H13NS — CID 143507681

IUPACmethyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate
SMILESC=C(C)/N=C(/C=C\C)SC
InChIInChI=1S/C8H13NS/c1-5-6-8(10-4)9-7(2)3/h5-6H,2H2,1,3-4H3/b6-5-,9-8-
InChIKeyNHQSIVRPCMZPNI-AFJQJTPPSA-N
MW155.27 g/mol
LogP2.86
Rot. Bonds2

About methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate

methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate (PubChem CID 143507681) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate.

Molecular Properties

Compound Namemethyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate
PubChem CID143507681
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Namemethyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate
SMILESC=C(C)/N=C(/C=C\C)SC
InChIInChI=1S/C8H13NS/c1-5-6-8(10-4)9-7(2)3/h5-6H,2H2,1,3-4H3/b6-5-,9-8-
InChIKeyNHQSIVRPCMZPNI-AFJQJTPPSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(Z)-but-2-enylidene]-2-methyl-1,3-thiazole
CID 88886489
(4E)-2-methyl-4-[(2Z)-penta-2,4-dienylidene]-1,3-thiazole
CID 88886499
methyl N-[(Z)-but-2-en-2-yl]ethanimidothioate
CID 88997219
methyl N-prop-1-en-2-ylethanimidothioate
CID 89049845
1-But-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 90686965
2,4,5-Trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium
CID 90932149
ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate
CID 123678324
(4E)-4-ethylidene-2-methyl-N-prop-1-en-2-yl-1,3-thiazol-5-imine
CID 132002572
[(Z)-prop-1-enyl] N-[(Z)-but-2-en-2-yl]ethanimidothioate
CID 138539262
2,4-dimethyl-6H-1,3-thiazine
CID 142168975
ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate
CID 142881466
ethenyl N-but-1-en-2-ylethanimidothioate
CID 143185980

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate?
The IUPAC name of methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate (CID 143507681) is methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate.
What is the SMILES notation for methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate?
The canonical SMILES for methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate is C=C(C)/N=C(/C=C\C)SC.
What is the InChIKey of methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate?
The InChIKey is NHQSIVRPCMZPNI-AFJQJTPPSA-N. The full InChI is InChI=1S/C8H13NS/c1-5-6-8(10-4)9-7(2)3/h5-6H,2H2,1,3-4H3/b6-5-,9-8-.
What are the key properties of methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate?
methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate has a molecular weight of 155.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate is sourced from PubChem (CID 143507681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).