1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one

C16H26N2OS2 — CID 103508116

IUPAC1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC2CCC(C)(C)CC2)c(SC)c1N
InChIInChI=1S/C16H26N2OS2/c1-5-11(19)13-12(17)14(20-4)15(21-13)18-10-6-8-16(2,3)9-7-10/h10,18H,5-9,17H2,1-4H3
InChIKeyASSXVNYAMUOSIV-UHFFFAOYSA-N
MW326.53 g/mol
LogP5.03
Rot. Bonds5

About 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one

1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 103508116) has the molecular formula C16H26N2OS2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID103508116
Molecular FormulaC16H26N2OS2
Molecular Weight326.53 g/mol
Exact Mass326.15
IUPAC Name1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC2CCC(C)(C)CC2)c(SC)c1N
InChIInChI=1S/C16H26N2OS2/c1-5-11(19)13-12(17)14(20-4)15(21-13)18-10-6-8-16(2,3)9-7-10/h10,18H,5-9,17H2,1-4H3
InChIKeyASSXVNYAMUOSIV-UHFFFAOYSA-N
XLogP5.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 103508116) is 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NC2CCC(C)(C)CC2)c(SC)c1N.
What is the InChIKey of 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is ASSXVNYAMUOSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS2/c1-5-11(19)13-12(17)14(20-4)15(21-13)18-10-6-8-16(2,3)9-7-10/h10,18H,5-9,17H2,1-4H3.
What are the key properties of 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 326.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103508116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).