(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol

C8H11NS — CID 143498484

IUPAC(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C(\C=C/C)N=C
InChIInChI=1S/C8H11NS/c1-4-6-7(9-3)8(10)5-2/h4-6,10H,2-3H2,1H3/b6-4-,8-7-
InChIKeyPNGZFDDJADJZDF-MOIRPGTBSA-N
MW153.25 g/mol
LogP2.59
Rot. Bonds3

About (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol

(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol (PubChem CID 143498484) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol
PubChem CID143498484
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C(\C=C/C)N=C
InChIInChI=1S/C8H11NS/c1-4-6-7(9-3)8(10)5-2/h4-6,10H,2-3H2,1H3/b6-4-,8-7-
InChIKeyPNGZFDDJADJZDF-MOIRPGTBSA-N
XLogP2.59
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.59
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

N-[(2E,4Z)-hexa-2,4-dien-3-yl]methanimine
CID 142024133
N-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]methanimine
CID 139436221
ethane;(3Z)-penta-1,3-diene-2-thiol
CID 144844063
N-[(2Z,4Z,6Z)-5-(ethylideneamino)octa-2,4,6-trien-4-yl]ethanimine
CID 89207277
(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene
CID 142110830
acetaldehyde;N-[(2Z,4E)-hexa-2,4-dien-3-yl]methanimine
CID 142835629
N-[(5Z)-3-ethenylocta-1,3,5-trien-4-yl]methanimine
CID 153398370
(1Z,3Z)-2-methyl-1-(methylideneamino)penta-1,3-dien-1-amine
CID 142933164
(1Z,4Z)-1-(methylideneamino)-3-propan-2-ylidenehexa-1,4-diene-2-thiol
CID 167066070
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 145140668
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 143166172
(5Z)-3-methyl-4-[(Z)-prop-1-enyl]hepta-1,3,5-triene
CID 143367842

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol?
The IUPAC name of (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol (CID 143498484) is (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol.
What is the SMILES notation for (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol?
The canonical SMILES for (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol is C=C/C(S)=C(\C=C/C)N=C.
What is the InChIKey of (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol?
The InChIKey is PNGZFDDJADJZDF-MOIRPGTBSA-N. The full InChI is InChI=1S/C8H11NS/c1-4-6-7(9-3)8(10)5-2/h4-6,10H,2-3H2,1H3/b6-4-,8-7-.
What are the key properties of (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol?
(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol has a molecular weight of 153.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol is sourced from PubChem (CID 143498484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).