2-phenylpropyl N,N-diethylcarbamodithioate

C14H21NS2 — CID 150642296

IUPAC2-phenylpropyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(C)c1ccccc1
InChIInChI=1S/C14H21NS2/c1-4-15(5-2)14(16)17-11-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKeyJAEAOOTYUSPIHQ-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.15
Rot. Bonds5

About 2-phenylpropyl N,N-diethylcarbamodithioate

2-phenylpropyl N,N-diethylcarbamodithioate (PubChem CID 150642296) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is 2-phenylpropyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-phenylpropyl N,N-diethylcarbamodithioate
PubChem CID150642296
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Name2-phenylpropyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(C)c1ccccc1
InChIInChI=1S/C14H21NS2/c1-4-15(5-2)14(16)17-11-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKeyJAEAOOTYUSPIHQ-UHFFFAOYSA-N
XLogP4.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
CID 150585261
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
phenylsulfanyl N,N-diethylcarbamodithioate
CID 134989434
N,N-diethyl-2-(2-methylpropylsulfanyl)-2-phenylacetamide
CID 112795259
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8520427
(2-ethenylphenyl)methyl N,N-diethylcarbamodithioate
CID 71350969
[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate
CID 3418359
(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate
CID 138983211
1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate
CID 174707846
(2R)-3-[(2S)-2-phenylpropyl]sulfanylpropane-1,2-diol
CID 97087748
[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene
CID 10243240
[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate
CID 40537021

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-phenylpropyl N,N-diethylcarbamodithioate (CID 150642296) is 2-phenylpropyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-phenylpropyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-phenylpropyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(C)c1ccccc1.
What is the InChIKey of 2-phenylpropyl N,N-diethylcarbamodithioate?
The InChIKey is JAEAOOTYUSPIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-4-15(5-2)14(16)17-11-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of 2-phenylpropyl N,N-diethylcarbamodithioate?
2-phenylpropyl N,N-diethylcarbamodithioate has a molecular weight of 267.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 150642296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).