2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide

C15H24N2O2S — CID 82966083

IUPAC2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide
SMILESCCOCCN(CCOCC)c1ccccc1C(N)=S
InChIInChI=1S/C15H24N2O2S/c1-3-18-11-9-17(10-12-19-4-2)14-8-6-5-7-13(14)15(16)20/h5-8H,3-4,9-12H2,1-2H3,(H2,16,20)
InChIKeyPIAJVKOFWHUMJT-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.20
Rot. Bonds10

About 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide

2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide (PubChem CID 82966083) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide
PubChem CID82966083
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide
SMILESCCOCCN(CCOCC)c1ccccc1C(N)=S
InChIInChI=1S/C15H24N2O2S/c1-3-18-11-9-17(10-12-19-4-2)14-8-6-5-7-13(14)15(16)20/h5-8H,3-4,9-12H2,1-2H3,(H2,16,20)
InChIKeyPIAJVKOFWHUMJT-UHFFFAOYSA-N
XLogP2.20
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 82960423
3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide
CID 82965009
2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 82960777
2-[bis(2-methylpropyl)amino]benzenecarbothioamide
CID 61378298
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 61437567
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarbothioamide
CID 79379095
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 55005297
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
3-amino-2-[2-ethoxyethyl(ethyl)amino]benzamide
CID 112578972
2-[bis(2-ethoxyethyl)amino]-4-chlorobenzenecarboximidamide
CID 82939011
2-(dipropylamino)benzenecarboximidamide
CID 28601050

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide (CID 82966083) is 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide is CCOCCN(CCOCC)c1ccccc1C(N)=S.
What is the InChIKey of 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide?
The InChIKey is PIAJVKOFWHUMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-18-11-9-17(10-12-19-4-2)14-8-6-5-7-13(14)15(16)20/h5-8H,3-4,9-12H2,1-2H3,(H2,16,20).
What are the key properties of 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide?
2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide has a molecular weight of 296.44 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 82966083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).