2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid

C13H18N2S2 — CID 88667639

IUPAC2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid
SMILESCCN(CC)/C(=N\C)c1ccccc1C(=S)S
InChIInChI=1S/C13H18N2S2/c1-4-15(5-2)12(14-3)10-8-6-7-9-11(10)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)/b14-12-
InChIKeyCUEJPVRAGUQGMR-OWBHPGMISA-N
MW266.44 g/mol
LogP3.01
Rot. Bonds4

About 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid

2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid (PubChem CID 88667639) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid.

Molecular Properties

Compound Name2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid
PubChem CID88667639
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid
SMILESCCN(CC)/C(=N\C)c1ccccc1C(=S)S
InChIInChI=1S/C13H18N2S2/c1-4-15(5-2)12(14-3)10-8-6-7-9-11(10)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)/b14-12-
InChIKeyCUEJPVRAGUQGMR-OWBHPGMISA-N
XLogP3.01
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid?
The IUPAC name of 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid (CID 88667639) is 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid.
What is the SMILES notation for 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid?
The canonical SMILES for 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid is CCN(CC)/C(=N\C)c1ccccc1C(=S)S.
What is the InChIKey of 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid?
The InChIKey is CUEJPVRAGUQGMR-OWBHPGMISA-N. The full InChI is InChI=1S/C13H18N2S2/c1-4-15(5-2)12(14-3)10-8-6-7-9-11(10)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)/b14-12-.
What are the key properties of 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid?
2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid has a molecular weight of 266.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid is sourced from PubChem (CID 88667639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).