3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol

C8H13NS — CID 123358301

IUPAC3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol
SMILESC=NC=CC(=CC)C(C)S
InChIInChI=1S/C8H13NS/c1-4-8(7(2)10)5-6-9-3/h4-7,10H,3H2,1-2H3
InChIKeyVMVDMDKKTMFWIO-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.47
Rot. Bonds3

About 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol

3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol (PubChem CID 123358301) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol.

Molecular Properties

Compound Name3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol
PubChem CID123358301
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol
SMILESC=NC=CC(=CC)C(C)S
InChIInChI=1S/C8H13NS/c1-4-8(7(2)10)5-6-9-3/h4-7,10H,3H2,1-2H3
InChIKeyVMVDMDKKTMFWIO-UHFFFAOYSA-N
XLogP2.47
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-Azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol
CID 90727811
N-(3-ethylpenta-1,3-dienyl)methanimine
CID 123289481
8-(Ethylideneamino)octa-5,7-diene-3-thiol
CID 123795431
6-(Ethylideneamino)hexa-3,5-diene-1-thiol
CID 124001752
1-(5-Propan-2-yl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)ethanethiol
CID 124201197
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
N-[(E)-2-[(1E,3Z)-2-methylpenta-1,3-dienyl]sulfanylethenyl]methanimine
CID 132196708
N-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]methanimine
CID 135161270
N-[(1Z,3E)-3-ethylhexa-1,3,5-trienyl]methanimine
CID 139449445
N-[(1Z,3E)-3-(methylsulfanylmethyl)penta-1,3-dienyl]methanimine
CID 142226066
N-[(1Z,3Z,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trienyl]methanimine
CID 144864359
N-[(1Z,3E)-3-ethylidene-4-methylidenehexa-1,5-dienyl]methanimine
CID 144934353

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol?
The IUPAC name of 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol (CID 123358301) is 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol.
What is the SMILES notation for 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol?
The canonical SMILES for 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol is C=NC=CC(=CC)C(C)S.
What is the InChIKey of 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol?
The InChIKey is VMVDMDKKTMFWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-8(7(2)10)5-6-9-3/h4-7,10H,3H2,1-2H3.
What are the key properties of 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol?
3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol has a molecular weight of 155.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylideneamino)ethenyl]pent-3-ene-2-thiol is sourced from PubChem (CID 123358301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).