(3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate

C16H19N3OS2 — CID 155019350

IUPAC(3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate
SMILESC=N/C=C\C=C(/C)CNC(=S)SCCC(=O)c1cccnc1
InChIInChI=1S/C16H19N3OS2/c1-13(5-3-8-17-2)11-19-16(21)22-10-7-15(20)14-6-4-9-18-12-14/h3-6,8-9,12H,2,7,10-11H2,1H3,(H,19,21)/b8-3-,13-5+
InChIKeyIKXFRVBUUNXFMZ-QXFCVYADSA-N
MW333.48 g/mol
LogP3.42
Rot. Bonds8

About (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate

(3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate (PubChem CID 155019350) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate
PubChem CID155019350
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name(3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate
SMILESC=N/C=C\C=C(/C)CNC(=S)SCCC(=O)c1cccnc1
InChIInChI=1S/C16H19N3OS2/c1-13(5-3-8-17-2)11-19-16(21)22-10-7-15(20)14-6-4-9-18-12-14/h3-6,8-9,12H,2,7,10-11H2,1H3,(H,19,21)/b8-3-,13-5+
InChIKeyIKXFRVBUUNXFMZ-QXFCVYADSA-N
XLogP3.42
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552987
[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552939
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one
CID 157369105
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
4-[methyl-(methylideneamino)amino]-1-pyridin-3-ylbutan-1-one
CID 134334847
1-pyridin-3-ylpentan-1-one
CID 12648543
1-pyridin-3-ylethanethione
CID 11815891
[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028785
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
N-(2-methylsulfonylethyl)-4-oxo-4-pyridin-3-ylbutanamide
CID 110612486
1-pyridin-3-ylundecan-1-one
CID 19756112

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate?
The IUPAC name of (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate (CID 155019350) is (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate.
What is the SMILES notation for (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate?
The canonical SMILES for (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate is C=N/C=C\C=C(/C)CNC(=S)SCCC(=O)c1cccnc1.
What is the InChIKey of (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate?
The InChIKey is IKXFRVBUUNXFMZ-QXFCVYADSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-13(5-3-8-17-2)11-19-16(21)22-10-7-15(20)14-6-4-9-18-12-14/h3-6,8-9,12H,2,7,10-11H2,1H3,(H,19,21)/b8-3-,13-5+.
What are the key properties of (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate?
(3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate has a molecular weight of 333.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate is sourced from PubChem (CID 155019350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).