3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol

C11H18N2O2S — CID 104696818

IUPAC3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc(NC(C)C(CO)SC)nc1
InChIInChI=1S/C11H18N2O2S/c1-8(10(7-14)16-3)13-11-5-4-9(15-2)6-12-11/h4-6,8,10,14H,7H2,1-3H3,(H,12,13)
InChIKeySYGSXIBYAAAFFV-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.61
Rot. Bonds6

About 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol

3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 104696818) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID104696818
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc(NC(C)C(CO)SC)nc1
InChIInChI=1S/C11H18N2O2S/c1-8(10(7-14)16-3)13-11-5-4-9(15-2)6-12-11/h4-6,8,10,14H,7H2,1-3H3,(H,12,13)
InChIKeySYGSXIBYAAAFFV-UHFFFAOYSA-N
XLogP1.61
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol (CID 104696818) is 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol is COc1ccc(NC(C)C(CO)SC)nc1.
What is the InChIKey of 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is SYGSXIBYAAAFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(10(7-14)16-3)13-11-5-4-9(15-2)6-12-11/h4-6,8,10,14H,7H2,1-3H3,(H,12,13).
What are the key properties of 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol?
3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 242.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 104696818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).