N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide

C7H11NOS — CID 142902767

IUPACN-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide
SMILESC=C/C=C(/CNC=S)OC
InChIInChI=1S/C7H11NOS/c1-3-4-7(9-2)5-8-6-10/h3-4,6H,1,5H2,2H3,(H,8,10)/b7-4-
InChIKeyIOLWCKNBQQSUKB-DAXSKMNVSA-N
MW157.24 g/mol
LogP1.25
Rot. Bonds5

About N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide

N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide (PubChem CID 142902767) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide.

Molecular Properties

Compound NameN-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide
PubChem CID142902767
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC NameN-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide
SMILESC=C/C=C(/CNC=S)OC
InChIInChI=1S/C7H11NOS/c1-3-4-7(9-2)5-8-6-10/h3-4,6H,1,5H2,2H3,(H,8,10)/b7-4-
InChIKeyIOLWCKNBQQSUKB-DAXSKMNVSA-N
XLogP1.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide?
The IUPAC name of N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide (CID 142902767) is N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide.
What is the SMILES notation for N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide?
The canonical SMILES for N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide is C=C/C=C(/CNC=S)OC.
What is the InChIKey of N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide?
The InChIKey is IOLWCKNBQQSUKB-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H11NOS/c1-3-4-7(9-2)5-8-6-10/h3-4,6H,1,5H2,2H3,(H,8,10)/b7-4-.
What are the key properties of N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide?
N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide has a molecular weight of 157.24 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-methoxypenta-2,4-dienyl]methanethioamide is sourced from PubChem (CID 142902767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).