(2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide

C12H22N2S — CID 145170272

IUPAC(2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide
SMILESC=C/C=C(\C=C)CNC.CCCNC=S
InChIInChI=1S/C8H13N.C4H9NS/c1-4-6-8(5-2)7-9-3;1-2-3-5-4-6/h4-6,9H,1-2,7H2,3H3;4H,2-3H2,1H3,(H,5,6)/b8-6+;
InChIKeyINGOLPDSUKONNB-WVLIHFOGSA-N
MW226.39 g/mol
LogP2.45
Rot. Bonds7

About (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide

(2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide (PubChem CID 145170272) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide.

Molecular Properties

Compound Name(2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide
PubChem CID145170272
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name(2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide
SMILESC=C/C=C(\C=C)CNC.CCCNC=S
InChIInChI=1S/C8H13N.C4H9NS/c1-4-6-8(5-2)7-9-3;1-2-3-5-4-6/h4-6,9H,1-2,7H2,3H3;4H,2-3H2,1H3,(H,5,6)/b8-6+;
InChIKeyINGOLPDSUKONNB-WVLIHFOGSA-N
XLogP2.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylhepta-3,5-dien-2-yl)methanethioamide
CID 90953180
N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide
CID 130413283
N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane
CID 142134850
N-[(2E)-2-ethenylpenta-2,4-dienyl]ethanethioamide
CID 143081819
N-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-dimethylpropanethioamide
CID 144051973
ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide
CID 153344118
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]propanethioamide
CID 153344163
ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide
CID 153344228
N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide
CID 153344229
N-[(Z,3E)-3-propylidenehept-4-en-2-yl]methanethioamide
CID 142153733
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide
CID 142516720
N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide
CID 153344119

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide?
The IUPAC name of (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide (CID 145170272) is (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide.
What is the SMILES notation for (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide?
The canonical SMILES for (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide is C=C/C=C(\C=C)CNC.CCCNC=S.
What is the InChIKey of (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide?
The InChIKey is INGOLPDSUKONNB-WVLIHFOGSA-N. The full InChI is InChI=1S/C8H13N.C4H9NS/c1-4-6-8(5-2)7-9-3;1-2-3-5-4-6/h4-6,9H,1-2,7H2,3H3;4H,2-3H2,1H3,(H,5,6)/b8-6+;.
What are the key properties of (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide?
(2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide has a molecular weight of 226.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide is sourced from PubChem (CID 145170272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).