(Z)-3-(ethylideneamino)prop-2-enethial

C5H7NS — CID 123395674

IUPAC(Z)-3-(ethylideneamino)prop-2-enethial
SMILESC/C=N/C=C\C=S
InChIInChI=1S/C5H7NS/c1-2-6-4-3-5-7/h2-5H,1H3/b4-3-,6-2+
InChIKeyPRULHZPIGGRERP-FSEBUJBSSA-N
MW113.18 g/mol
LogP1.59
Rot. Bonds2

About (Z)-3-(ethylideneamino)prop-2-enethial

(Z)-3-(ethylideneamino)prop-2-enethial (PubChem CID 123395674) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is (Z)-3-(ethylideneamino)prop-2-enethial.

Molecular Properties

Compound Name(Z)-3-(ethylideneamino)prop-2-enethial
PubChem CID123395674
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name(Z)-3-(ethylideneamino)prop-2-enethial
SMILESC/C=N/C=C\C=S
InChIInChI=1S/C5H7NS/c1-2-6-4-3-5-7/h2-5H,1H3/b4-3-,6-2+
InChIKeyPRULHZPIGGRERP-FSEBUJBSSA-N
XLogP1.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(ethylideneamino)prop-2-enethial?
The IUPAC name of (Z)-3-(ethylideneamino)prop-2-enethial (CID 123395674) is (Z)-3-(ethylideneamino)prop-2-enethial.
What is the SMILES notation for (Z)-3-(ethylideneamino)prop-2-enethial?
The canonical SMILES for (Z)-3-(ethylideneamino)prop-2-enethial is C/C=N/C=C\C=S.
What is the InChIKey of (Z)-3-(ethylideneamino)prop-2-enethial?
The InChIKey is PRULHZPIGGRERP-FSEBUJBSSA-N. The full InChI is InChI=1S/C5H7NS/c1-2-6-4-3-5-7/h2-5H,1H3/b4-3-,6-2+.
What are the key properties of (Z)-3-(ethylideneamino)prop-2-enethial?
(Z)-3-(ethylideneamino)prop-2-enethial has a molecular weight of 113.18 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(ethylideneamino)prop-2-enethial is sourced from PubChem (CID 123395674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).