methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate

C11H17NS — CID 123168665

IUPACmethyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
SMILESC=C(/N=C/SC)C(C)=CC=CCC
InChIInChI=1S/C11H17NS/c1-5-6-7-8-10(2)11(3)12-9-13-4/h6-9H,3,5H2,1-2,4H3/b7-6?,10-8?,12-9+
InChIKeyUCLGRVZHXRVGJI-IVQLSPEASA-N
MW195.33 g/mol
LogP3.80
Rot. Bonds5

About methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate

methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate (PubChem CID 123168665) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate.

Molecular Properties

Compound Namemethyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
PubChem CID123168665
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Namemethyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
SMILESC=C(/N=C/SC)C(C)=CC=CCC
InChIInChI=1S/C11H17NS/c1-5-6-7-8-10(2)11(3)12-9-13-4/h6-9H,3,5H2,1-2,4H3/b7-6?,10-8?,12-9+
InChIKeyUCLGRVZHXRVGJI-IVQLSPEASA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.80
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

N-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]methanimine
CID 89325079
(5Z,7Z)-7-methyl-4-methylidene-9H-1,3-thiazonine
CID 89832477
(5Z,7Z)-6,7-dimethyl-4-methylidene-9H-1,3-thiazonine
CID 89891585
4-(2-Methylhex-4-en-3-ylidene)-5-propan-2-ylidene-1,3-thiazole
CID 91027427
4-Hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole
CID 123183735
N-(3,4,8-trimethyldeca-3,5,7,9-tetraen-5-yl)methanimine
CID 123924179
methyl N-hexa-1,3-dien-2-ylmethanimidothioate
CID 123981750
4-Ethylidene-5-(2-methylprop-2-enylidene)-1,3-thiazole
CID 124006924
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
N-[(2E)-4-methylocta-2,4,5,7-tetraen-3-yl]methanimine
CID 129310416
N-[(2Z,4Z,6E,7Z)-8-methyl-6-prop-2-enylidenedeca-2,4,7-trien-5-yl]methanimine
CID 130317733
N-[(2Z,4E,5Z)-4-ethylidenehepta-2,5-dien-3-yl]methanimine
CID 132038951

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate?
The IUPAC name of methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate (CID 123168665) is methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate.
What is the SMILES notation for methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate?
The canonical SMILES for methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate is C=C(/N=C/SC)C(C)=CC=CCC.
What is the InChIKey of methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate?
The InChIKey is UCLGRVZHXRVGJI-IVQLSPEASA-N. The full InChI is InChI=1S/C11H17NS/c1-5-6-7-8-10(2)11(3)12-9-13-4/h6-9H,3,5H2,1-2,4H3/b7-6?,10-8?,12-9+.
What are the key properties of methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate?
methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate has a molecular weight of 195.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate is sourced from PubChem (CID 123168665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).