2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide

C15H22N2O2S — CID 18377118

IUPAC2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide
SMILESCC(SC1Cc2ccc(O)cc2C(C)(C)C1N)C(N)=O
InChIInChI=1S/C15H22N2O2S/c1-8(14(17)19)20-12-6-9-4-5-10(18)7-11(9)15(2,3)13(12)16/h4-5,7-8,12-13,18H,6,16H2,1-3H3,(H2,17,19)
InChIKeyCQMYHKVDBPOXNY-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.53
Rot. Bonds3

About 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide

2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide (PubChem CID 18377118) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide
PubChem CID18377118
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide
SMILESCC(SC1Cc2ccc(O)cc2C(C)(C)C1N)C(N)=O
InChIInChI=1S/C15H22N2O2S/c1-8(14(17)19)20-12-6-9-4-5-10(18)7-11(9)15(2,3)13(12)16/h4-5,7-8,12-13,18H,6,16H2,1-3H3,(H2,17,19)
InChIKeyCQMYHKVDBPOXNY-UHFFFAOYSA-N
XLogP1.53
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide?
The IUPAC name of 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide (CID 18377118) is 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide.
What is the SMILES notation for 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide?
The canonical SMILES for 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide is CC(SC1Cc2ccc(O)cc2C(C)(C)C1N)C(N)=O.
What is the InChIKey of 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide?
The InChIKey is CQMYHKVDBPOXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-8(14(17)19)20-12-6-9-4-5-10(18)7-11(9)15(2,3)13(12)16/h4-5,7-8,12-13,18H,6,16H2,1-3H3,(H2,17,19).
What are the key properties of 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide?
2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide has a molecular weight of 294.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 18377118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).