potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate

C15H15KN2S2 — CID 102336342

IUPACpotassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C([S-])N(CCc1ccccc1)Cc1cccnc1.[K+]
InChIInChI=1S/C15H16N2S2.K/c18-15(19)17(12-14-7-4-9-16-11-14)10-8-13-5-2-1-3-6-13;/h1-7,9,11H,8,10,12H2,(H,18,19);/q;+1/p-1
InChIKeyFHUVEXXQXZRPDB-UHFFFAOYSA-M
MW326.53 g/mol
LogP-0.04
Rot. Bonds5

About potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate

potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 102336342) has the molecular formula C15H15KN2S2 and a molecular weight of 326.53 g/mol. Its IUPAC name is potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID102336342
Molecular FormulaC15H15KN2S2
Molecular Weight326.53 g/mol
Exact Mass326.03
IUPAC Namepotassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C([S-])N(CCc1ccccc1)Cc1cccnc1.[K+]
InChIInChI=1S/C15H16N2S2.K/c18-15(19)17(12-14-7-4-9-16-11-14)10-8-13-5-2-1-3-6-13;/h1-7,9,11H,8,10,12H2,(H,18,19);/q;+1/p-1
InChIKeyFHUVEXXQXZRPDB-UHFFFAOYSA-M
XLogP-0.04
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate
CID 122204871
N,N-dibenzylpyridine-3-carbothioamide
CID 125491069
2-cyclopentyloxy-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 60558468
3-(3-methoxyphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 60558316
1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 60554553
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
3-(2-phenylethyl)pyridine;hydrochloride
CID 71669595
2-(4-oxo-3H-phthalazin-1-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 166184628
3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
CID 126422640
4-[[2-phenylethyl(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 91784965
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
N-(2-aminoethyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 120885554

Frequently Asked Questions

What is the IUPAC name of potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate (CID 102336342) is potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate is S=C([S-])N(CCc1ccccc1)Cc1cccnc1.[K+].
What is the InChIKey of potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is FHUVEXXQXZRPDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N2S2.K/c18-15(19)17(12-14-7-4-9-16-11-14)10-8-13-5-2-1-3-6-13;/h1-7,9,11H,8,10,12H2,(H,18,19);/q;+1/p-1.
What are the key properties of potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate?
potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 326.53 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 102336342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).