N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide

C15H22N2O2S2 — CID 45811739

IUPACN-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCN(CC1=CSC=C1)C(=O)C(CCSC)NC(=O)C2CC2
InChIInChI=1S/C15H22N2O2S2/c1-17(9-11-5-8-21-10-11)15(19)13(6-7-20-2)16-14(18)12-3-4-12/h5,8,10,12-13H,3-4,6-7,9H2,1-2H3,(H,16,18)
InChIKeyAKPJGSWHEFEIQT-UHFFFAOYSA-N
MW326.50 g/mol
LogP1.70
Rot. Bonds8

About N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide

N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 45811739) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.50 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide
PubChem CID45811739
Molecular FormulaC15H22N2O2S2
Molecular Weight326.50 g/mol
Exact Mass326.11
IUPAC NameN-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCN(CC1=CSC=C1)C(=O)C(CCSC)NC(=O)C2CC2
InChIInChI=1S/C15H22N2O2S2/c1-17(9-11-5-8-21-10-11)15(19)13(6-7-20-2)16-14(18)12-3-4-12/h5,8,10,12-13H,3-4,6-7,9H2,1-2H3,(H,16,18)
InChIKeyAKPJGSWHEFEIQT-UHFFFAOYSA-N
XLogP1.70
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity375

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide (CID 45811739) is N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide is CN(CC1=CSC=C1)C(=O)C(CCSC)NC(=O)C2CC2.
What is the InChIKey of N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide?
The InChIKey is AKPJGSWHEFEIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-17(9-11-5-8-21-10-11)15(19)13(6-7-20-2)16-14(18)12-3-4-12/h5,8,10,12-13H,3-4,6-7,9H2,1-2H3,(H,16,18).
What are the key properties of N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide?
N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 326.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 45811739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).