(3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol

C9H15NS — CID 135300569

IUPAC(3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol
SMILESC=NC/C(=C/C(=C)S)C(C)C
InChIInChI=1S/C9H15NS/c1-7(2)9(6-10-4)5-8(3)11/h5,7,11H,3-4,6H2,1-2H3/b9-5-
InChIKeyZLWMLPCRFRWTAY-UITAMQMPSA-N
MW169.29 g/mol
LogP2.71
Rot. Bonds4

About (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol

(3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol (PubChem CID 135300569) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol.

Molecular Properties

Compound Name(3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol
PubChem CID135300569
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol
SMILESC=NC/C(=C/C(=C)S)C(C)C
InChIInChI=1S/C9H15NS/c1-7(2)9(6-10-4)5-8(3)11/h5,7,11H,3-4,6H2,1-2H3/b9-5-
InChIKeyZLWMLPCRFRWTAY-UITAMQMPSA-N
XLogP2.71
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.71
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 (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol?
The IUPAC name of (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol (CID 135300569) is (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol.
What is the SMILES notation for (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol?
The canonical SMILES for (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol is C=NC/C(=C/C(=C)S)C(C)C.
What is the InChIKey of (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol?
The InChIKey is ZLWMLPCRFRWTAY-UITAMQMPSA-N. The full InChI is InChI=1S/C9H15NS/c1-7(2)9(6-10-4)5-8(3)11/h5,7,11H,3-4,6H2,1-2H3/b9-5-.
What are the key properties of (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol?
(3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol is sourced from PubChem (CID 135300569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).