methyl N-hexa-1,3-dien-2-ylmethanimidothioate

C8H13NS — CID 123981750

IUPACmethyl N-hexa-1,3-dien-2-ylmethanimidothioate
SMILESC=C(C=CCC)/N=C/SC
InChIInChI=1S/C8H13NS/c1-4-5-6-8(2)9-7-10-3/h5-7H,2,4H2,1,3H3/b6-5?,9-7+
InChIKeyPYEYDUNDNZJZTD-VFEDGGCQSA-N
MW155.27 g/mol
LogP2.86
Rot. Bonds4

About methyl N-hexa-1,3-dien-2-ylmethanimidothioate

methyl N-hexa-1,3-dien-2-ylmethanimidothioate (PubChem CID 123981750) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is methyl N-hexa-1,3-dien-2-ylmethanimidothioate.

Molecular Properties

Compound Namemethyl N-hexa-1,3-dien-2-ylmethanimidothioate
PubChem CID123981750
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Namemethyl N-hexa-1,3-dien-2-ylmethanimidothioate
SMILESC=C(C=CCC)/N=C/SC
InChIInChI=1S/C8H13NS/c1-4-5-6-8(2)9-7-10-3/h5-7H,2,4H2,1,3H3/b6-5?,9-7+
InChIKeyPYEYDUNDNZJZTD-VFEDGGCQSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-butylidene-4-methylidene-1,3-thiazole
CID 89141823
(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
(2E,4Z)-3-isothiocyanatohepta-2,4-diene
CID 122487955
methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
CID 123168665
N-hepta-3,5-dien-3-ylmethanimine
CID 123371851
N-octa-2,4,7-trien-3-ylmethanimine
CID 123473345
4-But-2-enylidene-5-methyl-1,3-thiazole
CID 123875180
4-Ethylidene-5-(2-methylprop-2-enylidene)-1,3-thiazole
CID 124006924
(4E,5E)-4,5-di(propylidene)-1,3-thiazole
CID 124189980
N-[(3Z,5Z)-hepta-3,5-dien-3-yl]methanimine
CID 126735960
(4E)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1,3-thiazole
CID 141864711

Frequently Asked Questions

What is the IUPAC name of methyl N-hexa-1,3-dien-2-ylmethanimidothioate?
The IUPAC name of methyl N-hexa-1,3-dien-2-ylmethanimidothioate (CID 123981750) is methyl N-hexa-1,3-dien-2-ylmethanimidothioate.
What is the SMILES notation for methyl N-hexa-1,3-dien-2-ylmethanimidothioate?
The canonical SMILES for methyl N-hexa-1,3-dien-2-ylmethanimidothioate is C=C(C=CCC)/N=C/SC.
What is the InChIKey of methyl N-hexa-1,3-dien-2-ylmethanimidothioate?
The InChIKey is PYEYDUNDNZJZTD-VFEDGGCQSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-5-6-8(2)9-7-10-3/h5-7H,2,4H2,1,3H3/b6-5?,9-7+.
What are the key properties of methyl N-hexa-1,3-dien-2-ylmethanimidothioate?
methyl N-hexa-1,3-dien-2-ylmethanimidothioate has a molecular weight of 155.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-hexa-1,3-dien-2-ylmethanimidothioate is sourced from PubChem (CID 123981750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).