[2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate

C17H20N2OS3 — CID 132534581

IUPAC[2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate
SMILESCC(C#N)(CCCNC1CCSC1=O)SC(=S)c1ccccc1
InChIInChI=1S/C17H20N2OS3/c1-17(12-18,23-16(21)13-6-3-2-4-7-13)9-5-10-19-14-8-11-22-15(14)20/h2-4,6-7,14,19H,5,8-11H2,1H3
InChIKeyOSVZUJFCMWSGFO-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.78
Rot. Bonds7

About [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate

[2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate (PubChem CID 132534581) has the molecular formula C17H20N2OS3 and a molecular weight of 364.56 g/mol. Its IUPAC name is [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate.

Molecular Properties

Compound Name[2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate
PubChem CID132534581
Molecular FormulaC17H20N2OS3
Molecular Weight364.56 g/mol
Exact Mass364.07
IUPAC Name[2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate
SMILESCC(C#N)(CCCNC1CCSC1=O)SC(=S)c1ccccc1
InChIInChI=1S/C17H20N2OS3/c1-17(12-18,23-16(21)13-6-3-2-4-7-13)9-5-10-19-14-8-11-22-15(14)20/h2-4,6-7,14,19H,5,8-11H2,1H3
InChIKeyOSVZUJFCMWSGFO-UHFFFAOYSA-N
XLogP3.78
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid
CID 88552255
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
CID 161198128
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
CID 146507503
N-(2-oxothiolan-3-yl)-2,3-diphenylprop-2-enamide
CID 4287610
1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea
CID 40598347
tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
CID 101389308
[4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate
CID 132522200
4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid
CID 156546450
ethyl benzenecarbodithioate
CID 578579

Frequently Asked Questions

What is the IUPAC name of [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate?
The IUPAC name of [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate (CID 132534581) is [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate.
What is the SMILES notation for [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate?
The canonical SMILES for [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate is CC(C#N)(CCCNC1CCSC1=O)SC(=S)c1ccccc1.
What is the InChIKey of [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate?
The InChIKey is OSVZUJFCMWSGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS3/c1-17(12-18,23-16(21)13-6-3-2-4-7-13)9-5-10-19-14-8-11-22-15(14)20/h2-4,6-7,14,19H,5,8-11H2,1H3.
What are the key properties of [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate?
[2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate has a molecular weight of 364.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate is sourced from PubChem (CID 132534581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).