N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid

C13H23N3OS — CID 173452330

IUPACN,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid
SMILESCCN(CC)CC.O=C(S)NCc1ccccn1
InChIInChI=1S/C7H8N2OS.C6H15N/c10-7(11)9-5-6-3-1-2-4-8-6;1-4-7(5-2)6-3/h1-4H,5H2,(H2,9,10,11);4-6H2,1-3H3
InChIKeyPVQWDBDZBOBENW-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.57
Rot. Bonds5

About N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid

N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid (PubChem CID 173452330) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid.

Molecular Properties

Compound NameN,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid
PubChem CID173452330
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid
SMILESCCN(CC)CC.O=C(S)NCc1ccccn1
InChIInChI=1S/C7H8N2OS.C6H15N/c10-7(11)9-5-6-3-1-2-4-8-6;1-4-7(5-2)6-3/h1-4H,5H2,(H2,9,10,11);4-6H2,1-3H3
InChIKeyPVQWDBDZBOBENW-UHFFFAOYSA-N
XLogP2.57
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pyridin-2-ylmethylcarbamothioic S-acid
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2-pyridin-2-ylethylcarbamothioic S-acid
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2-ethyl-N-(pyridin-2-ylmethyl)butanamide
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1-[4-[2-(diethylamino)ethyl]phenyl]-3-(pyridin-2-ylmethyl)urea
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2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]propanamide
CID 47412168
3-iodo-N-(pyridin-2-ylmethyl)propanamide
CID 163408162
2-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
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3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid?
The IUPAC name of N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid (CID 173452330) is N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid.
What is the SMILES notation for N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid?
The canonical SMILES for N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid is CCN(CC)CC.O=C(S)NCc1ccccn1.
What is the InChIKey of N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid?
The InChIKey is PVQWDBDZBOBENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS.C6H15N/c10-7(11)9-5-6-3-1-2-4-8-6;1-4-7(5-2)6-3/h1-4H,5H2,(H2,9,10,11);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid?
N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid has a molecular weight of 269.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid is sourced from PubChem (CID 173452330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).