2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine

C13H19N3OS — CID 79881433

IUPAC2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine
SMILESCCN(CC)CCSc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3OS/c1-3-16(4-2)8-9-18-13-15-12-10(14)6-5-7-11(12)17-13/h5-7H,3-4,8-9,14H2,1-2H3
InChIKeyULWPZVDCYMMAFO-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.84
Rot. Bonds6

About 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine

2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine (PubChem CID 79881433) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine
PubChem CID79881433
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine
SMILESCCN(CC)CCSc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3OS/c1-3-16(4-2)8-9-18-13-15-12-10(14)6-5-7-11(12)17-13/h5-7H,3-4,8-9,14H2,1-2H3
InChIKeyULWPZVDCYMMAFO-UHFFFAOYSA-N
XLogP2.84
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine (CID 79881433) is 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine is CCN(CC)CCSc1nc2c(N)cccc2o1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine?
The InChIKey is ULWPZVDCYMMAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-16(4-2)8-9-18-13-15-12-10(14)6-5-7-11(12)17-13/h5-7H,3-4,8-9,14H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine?
2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine has a molecular weight of 265.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79881433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).