nonyl N-benzamido-N-methylcarbamodithioate

C18H28N2OS2 — CID 12948633

IUPACnonyl N-benzamido-N-methylcarbamodithioate
SMILESCCCCCCCCCSC(=S)N(C)NC(=O)c1ccccc1
InChIInChI=1S/C18H28N2OS2/c1-3-4-5-6-7-8-12-15-23-18(22)20(2)19-17(21)16-13-10-9-11-14-16/h9-11,13-14H,3-8,12,15H2,1-2H3,(H,19,21)
InChIKeyPQRLXLJLQMJQQR-UHFFFAOYSA-N
MW352.57 g/mol
LogP5.03
Rot. Bonds9

About nonyl N-benzamido-N-methylcarbamodithioate

nonyl N-benzamido-N-methylcarbamodithioate (PubChem CID 12948633) has the molecular formula C18H28N2OS2 and a molecular weight of 352.57 g/mol. Its IUPAC name is nonyl N-benzamido-N-methylcarbamodithioate.

Molecular Properties

Compound Namenonyl N-benzamido-N-methylcarbamodithioate
PubChem CID12948633
Molecular FormulaC18H28N2OS2
Molecular Weight352.57 g/mol
Exact Mass352.16
IUPAC Namenonyl N-benzamido-N-methylcarbamodithioate
SMILESCCCCCCCCCSC(=S)N(C)NC(=O)c1ccccc1
InChIInChI=1S/C18H28N2OS2/c1-3-4-5-6-7-8-12-15-23-18(22)20(2)19-17(21)16-13-10-9-11-14-16/h9-11,13-14H,3-8,12,15H2,1-2H3,(H,19,21)
InChIKeyPQRLXLJLQMJQQR-UHFFFAOYSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nonyl N-benzamido-N-methylcarbamodithioate?
The IUPAC name of nonyl N-benzamido-N-methylcarbamodithioate (CID 12948633) is nonyl N-benzamido-N-methylcarbamodithioate.
What is the SMILES notation for nonyl N-benzamido-N-methylcarbamodithioate?
The canonical SMILES for nonyl N-benzamido-N-methylcarbamodithioate is CCCCCCCCCSC(=S)N(C)NC(=O)c1ccccc1.
What is the InChIKey of nonyl N-benzamido-N-methylcarbamodithioate?
The InChIKey is PQRLXLJLQMJQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS2/c1-3-4-5-6-7-8-12-15-23-18(22)20(2)19-17(21)16-13-10-9-11-14-16/h9-11,13-14H,3-8,12,15H2,1-2H3,(H,19,21).
What are the key properties of nonyl N-benzamido-N-methylcarbamodithioate?
nonyl N-benzamido-N-methylcarbamodithioate has a molecular weight of 352.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl N-benzamido-N-methylcarbamodithioate is sourced from PubChem (CID 12948633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).