(3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane

C13H25NS — CID 142113145

IUPAC(3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane
SMILESC=C/C=C\C=C/C.CCC.CNC(C)=S
InChIInChI=1S/C7H10.C3H7NS.C3H8/c1-3-5-7-6-4-2;1-3(5)4-2;1-3-2/h3-7H,1H2,2H3;1-2H3,(H,4,5);3H2,1-2H3/b6-4-,7-5-;;
InChIKeyRWTXVHRSQIWZGX-RVMHNBBFSA-N
MW227.42 g/mol
LogP4.27
Rot. Bonds2

About (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane

(3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane (PubChem CID 142113145) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane.

Molecular Properties

Compound Name(3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane
PubChem CID142113145
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane
SMILESC=C/C=C\C=C/C.CCC.CNC(C)=S
InChIInChI=1S/C7H10.C3H7NS.C3H8/c1-3-5-7-6-4-2;1-3(5)4-2;1-3-2/h3-7H,1H2,2H3;1-2H3,(H,4,5);3H2,1-2H3/b6-4-,7-5-;;
InChIKeyRWTXVHRSQIWZGX-RVMHNBBFSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-Methylbut-2-enethioamide
CID 54436365
(E)-N-methylbut-2-enethioamide
CID 12741391
(Z)-N-methylbut-2-enethioamide
CID 88557747
(2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide
CID 129065660
ethane;1H-pyridine-2-thione
CID 141911317
ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide
CID 142113150
N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide
CID 142113151
N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide
CID 142891784
N,3-dimethylbut-2-enethioamide;ethane
CID 143158413
N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene
CID 143198283
N-[(2Z,4Z)-hexa-2,4-dienyl]ethanethioamide
CID 143306518
(E)-N-[(Z)-but-2-enyl]but-2-enethioamide
CID 143335400

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane?
The IUPAC name of (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane (CID 142113145) is (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane.
What is the SMILES notation for (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane?
The canonical SMILES for (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane is C=C/C=C\C=C/C.CCC.CNC(C)=S.
What is the InChIKey of (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane?
The InChIKey is RWTXVHRSQIWZGX-RVMHNBBFSA-N. The full InChI is InChI=1S/C7H10.C3H7NS.C3H8/c1-3-5-7-6-4-2;1-3(5)4-2;1-3-2/h3-7H,1H2,2H3;1-2H3,(H,4,5);3H2,1-2H3/b6-4-,7-5-;;.
What are the key properties of (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane?
(3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane has a molecular weight of 227.42 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane is sourced from PubChem (CID 142113145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).