methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate

C10H15NS — CID 164567227

IUPACmethyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate
SMILESC=CC(=C)/C(=N/C=C(C)C)SC
InChIInChI=1S/C10H15NS/c1-6-9(4)10(12-5)11-7-8(2)3/h6-7H,1,4H2,2-3,5H3/b11-10-
InChIKeyIQYTUZWIISIQFG-KHPPLWFESA-N
MW181.30 g/mol
LogP3.41
Rot. Bonds3

About methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate

methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate (PubChem CID 164567227) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate.

Molecular Properties

Compound Namemethyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate
PubChem CID164567227
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Namemethyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate
SMILESC=CC(=C)/C(=N/C=C(C)C)SC
InChIInChI=1S/C10H15NS/c1-6-9(4)10(12-5)11-7-8(2)3/h6-7H,1,4H2,2-3,5H3/b11-10-
InChIKeyIQYTUZWIISIQFG-KHPPLWFESA-N
XLogP3.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.41
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-but-2-en-2-ylsulfanyl-N-ethenyl-2-methylidenebut-3-en-1-imine
CID 124027459
ethane;(3Z)-N-ethyl-3-ethylidenethiophen-2-imine
CID 145640282
methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate
CID 147976212
ethenyl N-methyl-2-methylidenebutanimidothioate
CID 157048652
ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate
CID 163880216
(3Z)-N-ethenyl-3-ethylidenethiophen-2-imine
CID 166817990
ethenyl (2E,4Z)-2-ethenyl-N-methylhexa-2,4-dienimidothioate
CID 169883010
methyl (2E)-N-ethenyl-2-(methylsulfanylmethylidene)but-3-enimidothioate
CID 169949973
N-ethenyl-3-propan-2-ylidenethiophen-2-imine
CID 172242034
(3Z)-N-ethyl-3-ethylidenethiophen-2-imine
CID 145640283

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate?
The IUPAC name of methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate (CID 164567227) is methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate.
What is the SMILES notation for methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate?
The canonical SMILES for methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate is C=CC(=C)/C(=N/C=C(C)C)SC.
What is the InChIKey of methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate?
The InChIKey is IQYTUZWIISIQFG-KHPPLWFESA-N. The full InChI is InChI=1S/C10H15NS/c1-6-9(4)10(12-5)11-7-8(2)3/h6-7H,1,4H2,2-3,5H3/b11-10-.
What are the key properties of methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate?
methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate has a molecular weight of 181.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate is sourced from PubChem (CID 164567227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).