[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate

C17H22N2S2 — CID 40537021

IUPAC[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)n1cccc1-c1ccccc1
InChIInChI=1S/C17H22N2S2/c1-4-18(5-2)17(20)21-14(3)19-13-9-12-16(19)15-10-7-6-8-11-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeySGNXKDBLOHAFAH-AWEZNQCLSA-N
MW318.51 g/mol
LogP5.03
Rot. Bonds5

About [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate

[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate (PubChem CID 40537021) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate
PubChem CID40537021
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC Name[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)n1cccc1-c1ccccc1
InChIInChI=1S/C17H22N2S2/c1-4-18(5-2)17(20)21-14(3)19-13-9-12-16(19)15-10-7-6-8-11-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeySGNXKDBLOHAFAH-AWEZNQCLSA-N
XLogP5.03
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
phenylsulfanyl N,N-diethylcarbamodithioate
CID 134989434
(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)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461185
(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate
CID 1371224
[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate
CID 3418359
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 8818276
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 7841320
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate (CID 40537021) is [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C)n1cccc1-c1ccccc1.
What is the InChIKey of [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate?
The InChIKey is SGNXKDBLOHAFAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-4-18(5-2)17(20)21-14(3)19-13-9-12-16(19)15-10-7-6-8-11-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate?
[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate has a molecular weight of 318.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 40537021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).