N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine

C12H19NS — CID 174253771

IUPACN-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine
SMILESC=CC(=C)CC(/C=C(/C)C=C)N(C)S
InChIInChI=1S/C12H19NS/c1-6-10(3)8-12(13(5)14)9-11(4)7-2/h6-7,9,12,14H,1-3,8H2,4-5H3/b11-9-
InChIKeyVRTKBBSVHHNDBO-LUAWRHEFSA-N
MW209.36 g/mol
LogP3.40
Rot. Bonds6

About N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine

N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine (PubChem CID 174253771) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine
PubChem CID174253771
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine
SMILESC=CC(=C)CC(/C=C(/C)C=C)N(C)S
InChIInChI=1S/C12H19NS/c1-6-10(3)8-12(13(5)14)9-11(4)7-2/h6-7,9,12,14H,1-3,8H2,4-5H3/b11-9-
InChIKeyVRTKBBSVHHNDBO-LUAWRHEFSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine?
The IUPAC name of N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine (CID 174253771) is N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine.
What is the SMILES notation for N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine?
The canonical SMILES for N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine is C=CC(=C)CC(/C=C(/C)C=C)N(C)S.
What is the InChIKey of N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine?
The InChIKey is VRTKBBSVHHNDBO-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H19NS/c1-6-10(3)8-12(13(5)14)9-11(4)7-2/h6-7,9,12,14H,1-3,8H2,4-5H3/b11-9-.
What are the key properties of N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine?
N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine has a molecular weight of 209.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3Z)-3-methyl-7-methylidenenona-1,3,8-trien-5-yl]thiohydroxylamine is sourced from PubChem (CID 174253771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).