1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one

C17H27NOS — CID 129273851

IUPAC1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one
SMILESCCC(=O)c1csc(N(CC)C2CCC(C)CC2)c1C
InChIInChI=1S/C17H27NOS/c1-5-16(19)15-11-20-17(13(15)4)18(6-2)14-9-7-12(3)8-10-14/h11-12,14H,5-10H2,1-4H3
InChIKeyAUBWEWCLLANNKS-UHFFFAOYSA-N
MW293.48 g/mol
LogP5.05
Rot. Bonds5

About 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one

1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one (PubChem CID 129273851) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one
PubChem CID129273851
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one
SMILESCCC(=O)c1csc(N(CC)C2CCC(C)CC2)c1C
InChIInChI=1S/C17H27NOS/c1-5-16(19)15-11-20-17(13(15)4)18(6-2)14-9-7-12(3)8-10-14/h11-12,14H,5-10H2,1-4H3
InChIKeyAUBWEWCLLANNKS-UHFFFAOYSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one?
The IUPAC name of 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one (CID 129273851) is 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one?
The canonical SMILES for 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one is CCC(=O)c1csc(N(CC)C2CCC(C)CC2)c1C.
What is the InChIKey of 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one?
The InChIKey is AUBWEWCLLANNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-5-16(19)15-11-20-17(13(15)4)18(6-2)14-9-7-12(3)8-10-14/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one?
1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one has a molecular weight of 293.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one is sourced from PubChem (CID 129273851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).