8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one

C18H22N2OS2 — CID 22120425

IUPAC8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2c(SCCCN)ccc(-c3nccs3)c2C1
InChIInChI=1S/C18H22N2OS2/c1-18(2)10-13-12(17-20-7-9-23-17)4-5-15(22-8-3-6-19)16(13)14(21)11-18/h4-5,7,9H,3,6,8,10-11,19H2,1-2H3
InChIKeyYCXPBCAFMDRAGL-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.41
Rot. Bonds5

About 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one

8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one (PubChem CID 22120425) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
PubChem CID22120425
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2c(SCCCN)ccc(-c3nccs3)c2C1
InChIInChI=1S/C18H22N2OS2/c1-18(2)10-13-12(17-20-7-9-23-17)4-5-15(22-8-3-6-19)16(13)14(21)11-18/h4-5,7,9H,3,6,8,10-11,19H2,1-2H3
InChIKeyYCXPBCAFMDRAGL-UHFFFAOYSA-N
XLogP4.41
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.41
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 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The IUPAC name of 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one (CID 22120425) is 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The canonical SMILES for 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one is CC1(C)CC(=O)c2c(SCCCN)ccc(-c3nccs3)c2C1.
What is the InChIKey of 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The InChIKey is YCXPBCAFMDRAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-18(2)10-13-12(17-20-7-9-23-17)4-5-15(22-8-3-6-19)16(13)14(21)11-18/h4-5,7,9H,3,6,8,10-11,19H2,1-2H3.
What are the key properties of 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one has a molecular weight of 346.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 22120425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).