2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide

C15H28N2OS3 — CID 89410571

IUPAC2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide
SMILESCCC[C@H](NSC(C)(C)C)C1(C(=O)NC2CC2)SCCS1
InChIInChI=1S/C15H28N2OS3/c1-5-6-12(17-21-14(2,3)4)15(19-9-10-20-15)13(18)16-11-7-8-11/h11-12,17H,5-10H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyCISAZLNJPDCQGJ-LBPRGKRZSA-N
MW348.60 g/mol
LogP3.65
Rot. Bonds7

About 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide

2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide (PubChem CID 89410571) has the molecular formula C15H28N2OS3 and a molecular weight of 348.60 g/mol. Its IUPAC name is 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide
PubChem CID89410571
Molecular FormulaC15H28N2OS3
Molecular Weight348.60 g/mol
Exact Mass348.14
IUPAC Name2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide
SMILESCCC[C@H](NSC(C)(C)C)C1(C(=O)NC2CC2)SCCS1
InChIInChI=1S/C15H28N2OS3/c1-5-6-12(17-21-14(2,3)4)15(19-9-10-20-15)13(18)16-11-7-8-11/h11-12,17H,5-10H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyCISAZLNJPDCQGJ-LBPRGKRZSA-N
XLogP3.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide
CID 89335029
N-cyclopropyl-3-methylhexanamide
CID 155359047
2-amino-N-[3-(cyclopropylamino)-3-oxopropyl]pentanamide
CID 79401443
N,N'-dicyclopropyl-3,3-dimethylpentanediamide
CID 59002749
(3S)-N-cyclopropyl-2,3-dihydroxyhexanamide
CID 123542351
N-cyclopropyl-2-methylthiolane-2-carboxamide
CID 80949024
(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
CID 58973568
(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide
CID 23634853
3-amino-N-cyclopropylhexanamide;ethane;molecular hydrogen
CID 143418812
1-[(4-propylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55035364
3-cyclopropyl-1-methyl-1-pentan-2-ylurea
CID 115581567
(3S)-N-cyclopropyl-2-hydroxy-3-(methylamino)hexanamide
CID 59592034

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide?
The IUPAC name of 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide (CID 89410571) is 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide?
The canonical SMILES for 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide is CCC[C@H](NSC(C)(C)C)C1(C(=O)NC2CC2)SCCS1.
What is the InChIKey of 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide?
The InChIKey is CISAZLNJPDCQGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28N2OS3/c1-5-6-12(17-21-14(2,3)4)15(19-9-10-20-15)13(18)16-11-7-8-11/h11-12,17H,5-10H2,1-4H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide?
2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide has a molecular weight of 348.60 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(tert-butylsulfanylamino)butyl]-N-cyclopropyl-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 89410571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).