N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene

C11H19NS — CID 143198283

IUPACN-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C=C/C.CNC(C)=S
InChIInChI=1S/C8H12.C3H7NS/c1-4-5-6-7-8(2)3;1-3(5)4-2/h4-7H,2H2,1,3H3;1-2H3,(H,4,5)/b5-4-,7-6-;
InChIKeyCAMYITITHJGZDC-CYSANHHKSA-N
MW197.35 g/mol
LogP3.25
Rot. Bonds2

About N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene

N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene (PubChem CID 143198283) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound NameN-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene
PubChem CID143198283
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC NameN-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C=C/C.CNC(C)=S
InChIInChI=1S/C8H12.C3H7NS/c1-4-5-6-7-8(2)3;1-3(5)4-2/h4-7H,2H2,1,3H3;1-2H3,(H,4,5)/b5-4-,7-6-;
InChIKeyCAMYITITHJGZDC-CYSANHHKSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.25
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

(2E,4Z)-N-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienethioamide
CID 129262502
(2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide
CID 139323714
(Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide
CID 139572222
(3Z,5Z)-hepta-1,3,5-triene;N-methylethanethioamide;propane
CID 142113145
N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane
CID 142134850
N-methylcyclohepta-1,4,6-triene-1-carbothioamide
CID 142205226
N-methylcyclohexa-1,5-diene-1-carbothioamide
CID 142205251
4-Methyl-1,2-dihydroazepine-7-thione
CID 143071845
N-[(2E)-2-ethenylpenta-2,4-dienyl]ethanethioamide
CID 143081819
ethane;5-methyl-1H-pyridine-2-thione
CID 143482038
(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide
CID 143634493
ethane;5-ethyl-1H-pyridine-2-thione
CID 143751759

Frequently Asked Questions

What is the IUPAC name of N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The IUPAC name of N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene (CID 143198283) is N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene.
What is the SMILES notation for N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The canonical SMILES for N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene is C=C(C)/C=C\C=C/C.CNC(C)=S.
What is the InChIKey of N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The InChIKey is CAMYITITHJGZDC-CYSANHHKSA-N. The full InChI is InChI=1S/C8H12.C3H7NS/c1-4-5-6-7-8(2)3;1-3(5)4-2/h4-7H,2H2,1,3H3;1-2H3,(H,4,5)/b5-4-,7-6-;.
What are the key properties of N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene?
N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene has a molecular weight of 197.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 143198283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).