(3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide

C10H19N3OS — CID 87870119

IUPAC(3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide
SMILESCC(C)NC(=S)N1CCCC[C@@H](N)C1=O
InChIInChI=1S/C10H19N3OS/c1-7(2)12-10(15)13-6-4-3-5-8(11)9(13)14/h7-8H,3-6,11H2,1-2H3,(H,12,15)/t8-/m1/s1
InChIKeyZMZASAXBBZACAJ-MRVPVSSYSA-N
MW229.35 g/mol
LogP0.61
Rot. Bonds1

About (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide

(3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide (PubChem CID 87870119) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide.

Molecular Properties

Compound Name(3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide
PubChem CID87870119
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name(3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide
SMILESCC(C)NC(=S)N1CCCC[C@@H](N)C1=O
InChIInChI=1S/C10H19N3OS/c1-7(2)12-10(15)13-6-4-3-5-8(11)9(13)14/h7-8H,3-6,11H2,1-2H3,(H,12,15)/t8-/m1/s1
InChIKeyZMZASAXBBZACAJ-MRVPVSSYSA-N
XLogP0.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one
CID 59950932
3-amino-1-propan-2-ylazepan-2-one
CID 45096497
(3S)-3-amino-1-hydroxyazepan-2-one
CID 16752816
3-amino-2-oxopiperidine-1-carboxylic acid
CID 123779118
(3S)-3-amino-1-methylazepan-2-one
CID 14003483
3-amino-1-methylazepan-2-one;hydrochloride
CID 67416250
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 27209341
2-ethyl-N-propan-2-ylpiperidine-1-carbothioamide
CID 19654742
(3R)-3-amino-1-(1-phenylethyl)azepan-2-one
CID 154443959
3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one
CID 22945909
N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide
CID 127000328

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide?
The IUPAC name of (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide (CID 87870119) is (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide.
What is the SMILES notation for (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide?
The canonical SMILES for (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide is CC(C)NC(=S)N1CCCC[C@@H](N)C1=O.
What is the InChIKey of (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide?
The InChIKey is ZMZASAXBBZACAJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-7(2)12-10(15)13-6-4-3-5-8(11)9(13)14/h7-8H,3-6,11H2,1-2H3,(H,12,15)/t8-/m1/s1.
What are the key properties of (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide?
(3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide has a molecular weight of 229.35 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide is sourced from PubChem (CID 87870119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).