(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate

C16H16N2OS2 — CID 138552987

IUPAC(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1ccccc1
InChIInChI=1S/C16H16N2OS2/c19-15(14-6-2-1-3-7-14)8-10-21-16(20)18-12-13-5-4-9-17-11-13/h1-7,9,11H,8,10,12H2,(H,18,20)
InChIKeyQYNWTSYRSIFBFX-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.46
Rot. Bonds6

About (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate

(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 138552987) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID138552987
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1ccccc1
InChIInChI=1S/C16H16N2OS2/c19-15(14-6-2-1-3-7-14)8-10-21-16(20)18-12-13-5-4-9-17-11-13/h1-7,9,11H,8,10,12H2,(H,18,20)
InChIKeyQYNWTSYRSIFBFX-UHFFFAOYSA-N
XLogP3.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028785
[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552939
3-oxo-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 102234842
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 174988888
(3-oxo-3-pyridin-3-ylpropyl) N-[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]carbamodithioate
CID 155019350
1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 94270981
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
1-(4-aminophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258214
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate (CID 138552987) is (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate is O=C(CCSC(=S)NCc1cccnc1)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is QYNWTSYRSIFBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c19-15(14-6-2-1-3-7-14)8-10-21-16(20)18-12-13-5-4-9-17-11-13/h1-7,9,11H,8,10,12H2,(H,18,20).
What are the key properties of (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate?
(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 316.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 138552987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).