3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one

C11H14N2O2S — CID 115224646

IUPAC3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCCCS)ccc21
InChIInChI=1S/C11H14N2O2S/c1-13-9-4-3-8(12-5-2-6-16)7-10(9)15-11(13)14/h3-4,7,12,16H,2,5-6H2,1H3
InChIKeyQPBIWQVSYXKULX-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.86
Rot. Bonds4

About 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one

3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one (PubChem CID 115224646) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
PubChem CID115224646
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCCCS)ccc21
InChIInChI=1S/C11H14N2O2S/c1-13-9-4-3-8(12-5-2-6-16)7-10(9)15-11(13)14/h3-4,7,12,16H,2,5-6H2,1H3
InChIKeyQPBIWQVSYXKULX-UHFFFAOYSA-N
XLogP1.86
TPSA47.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
CID 115210603
6-[(4-methoxyphenyl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 22433803
6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115202361
2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
CID 115253561
methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
CID 115233318
3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
CID 115208617
3-methyl-6-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-2-one
CID 116926141
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one (CID 115224646) is 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(NCCCS)ccc21.
What is the InChIKey of 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one?
The InChIKey is QPBIWQVSYXKULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13-9-4-3-8(12-5-2-6-16)7-10(9)15-11(13)14/h3-4,7,12,16H,2,5-6H2,1H3.
What are the key properties of 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one?
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one is sourced from PubChem (CID 115224646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).