(2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol

C7H13NS — CID 163798954

IUPAC(2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol
SMILESC/C=C\C=C/C(S)NC
InChIInChI=1S/C7H13NS/c1-3-4-5-6-7(9)8-2/h3-9H,1-2H3/b4-3-,6-5-
InChIKeyNDHIIIXJNBVCIW-OUPQRBNQSA-N
MW143.25 g/mol
LogP1.59
Rot. Bonds3

About (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol

(2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol (PubChem CID 163798954) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name(2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol
PubChem CID163798954
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name(2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol
SMILESC/C=C\C=C/C(S)NC
InChIInChI=1S/C7H13NS/c1-3-4-5-6-7(9)8-2/h3-9H,1-2H3/b4-3-,6-5-
InChIKeyNDHIIIXJNBVCIW-OUPQRBNQSA-N
XLogP1.59
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol?
The IUPAC name of (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol (CID 163798954) is (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol.
What is the SMILES notation for (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol?
The canonical SMILES for (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol is C/C=C\C=C/C(S)NC.
What is the InChIKey of (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol?
The InChIKey is NDHIIIXJNBVCIW-OUPQRBNQSA-N. The full InChI is InChI=1S/C7H13NS/c1-3-4-5-6-7(9)8-2/h3-9H,1-2H3/b4-3-,6-5-.
What are the key properties of (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol?
(2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol has a molecular weight of 143.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-1-(methylamino)hexa-2,4-diene-1-thiol is sourced from PubChem (CID 163798954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).