[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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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).