(1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol

C6H9NS — CID 131978521

IUPAC(1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol
SMILESC=N/C(S)=C\C=C/C
InChIInChI=1S/C6H9NS/c1-3-4-5-6(8)7-2/h3-5,8H,2H2,1H3/b4-3-,6-5+
InChIKeyFUDYUPNYWCJMSB-DNVGVPOPSA-N
MW127.21 g/mol
LogP2.03
Rot. Bonds2

About (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol

(1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol (PubChem CID 131978521) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol
PubChem CID131978521
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name(1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol
SMILESC=N/C(S)=C\C=C/C
InChIInChI=1S/C6H9NS/c1-3-4-5-6(8)7-2/h3-5,8H,2H2,1H3/b4-3-,6-5+
InChIKeyFUDYUPNYWCJMSB-DNVGVPOPSA-N
XLogP2.03
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol?
The IUPAC name of (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol (CID 131978521) is (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol.
What is the SMILES notation for (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol?
The canonical SMILES for (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol is C=N/C(S)=C\C=C/C.
What is the InChIKey of (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol?
The InChIKey is FUDYUPNYWCJMSB-DNVGVPOPSA-N. The full InChI is InChI=1S/C6H9NS/c1-3-4-5-6(8)7-2/h3-5,8H,2H2,1H3/b4-3-,6-5+.
What are the key properties of (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol?
(1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol has a molecular weight of 127.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(methylideneamino)penta-1,3-diene-1-thiol is sourced from PubChem (CID 131978521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).