2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide

C11H20N2OS2 — CID 87259666

IUPAC2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide
SMILESCCC[C@H](N)C1(C(=O)NC2CC2)SCCS1
InChIInChI=1S/C11H20N2OS2/c1-2-3-9(12)11(15-6-7-16-11)10(14)13-8-4-5-8/h8-9H,2-7,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyCTOGYJOOSQZIMK-VIFPVBQESA-N
MW260.43 g/mol
LogP1.57
Rot. Bonds5

About 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide

2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide (PubChem CID 87259666) has the molecular formula C11H20N2OS2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide
PubChem CID87259666
Molecular FormulaC11H20N2OS2
Molecular Weight260.43 g/mol
Exact Mass260.10
IUPAC Name2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide
SMILESCCC[C@H](N)C1(C(=O)NC2CC2)SCCS1
InChIInChI=1S/C11H20N2OS2/c1-2-3-9(12)11(15-6-7-16-11)10(14)13-8-4-5-8/h8-9H,2-7,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyCTOGYJOOSQZIMK-VIFPVBQESA-N
XLogP1.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide?
The IUPAC name of 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide (CID 87259666) is 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide is CCC[C@H](N)C1(C(=O)NC2CC2)SCCS1.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide?
The InChIKey is CTOGYJOOSQZIMK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2OS2/c1-2-3-9(12)11(15-6-7-16-11)10(14)13-8-4-5-8/h8-9H,2-7,12H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide?
2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide has a molecular weight of 260.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 87259666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).