N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine

C11H20N2OS2 — CID 115653163

IUPACN-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine
SMILESCOCc1nc(CNCCC(C)SC)cs1
InChIInChI=1S/C11H20N2OS2/c1-9(15-3)4-5-12-6-10-8-16-11(13-10)7-14-2/h8-9,12H,4-7H2,1-3H3
InChIKeyVSCQJQCKKXRVED-UHFFFAOYSA-N
MW260.43 g/mol
LogP2.52
Rot. Bonds8

About N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine

N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115653163) has the molecular formula C11H20N2OS2 and a molecular weight of 260.43 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115653163
Molecular FormulaC11H20N2OS2
Molecular Weight260.43 g/mol
Exact Mass260.10
IUPAC NameN-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine
SMILESCOCc1nc(CNCCC(C)SC)cs1
InChIInChI=1S/C11H20N2OS2/c1-9(15-3)4-5-12-6-10-8-16-11(13-10)7-14-2/h8-9,12H,4-7H2,1-3H3
InChIKeyVSCQJQCKKXRVED-UHFFFAOYSA-N
XLogP2.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine (CID 115653163) is N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine is COCc1nc(CNCCC(C)SC)cs1.
What is the InChIKey of N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is VSCQJQCKKXRVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS2/c1-9(15-3)4-5-12-6-10-8-16-11(13-10)7-14-2/h8-9,12H,4-7H2,1-3H3.
What are the key properties of N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine?
N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 260.43 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115653163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).