1-aminocyclooctane-1-carbothioamide

C9H18N2S — CID 64981349

IUPAC1-aminocyclooctane-1-carbothioamide
SMILESNC(=S)C1(N)CCCCCCC1
InChIInChI=1S/C9H18N2S/c10-8(12)9(11)6-4-2-1-3-5-7-9/h1-7,11H2,(H2,10,12)
InChIKeyQKFGNWLKJSBYAY-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.71
Rot. Bonds1

About 1-aminocyclooctane-1-carbothioamide

1-aminocyclooctane-1-carbothioamide (PubChem CID 64981349) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-aminocyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-aminocyclooctane-1-carbothioamide
PubChem CID64981349
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-aminocyclooctane-1-carbothioamide
SMILESNC(=S)C1(N)CCCCCCC1
InChIInChI=1S/C9H18N2S/c10-8(12)9(11)6-4-2-1-3-5-7-9/h1-7,11H2,(H2,10,12)
InChIKeyQKFGNWLKJSBYAY-UHFFFAOYSA-N
XLogP1.71
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-aminocyclooctane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-aminocyclopentane-1-carboxamide
CID 139066563
1-aminocyclotridecane-1-carboxylic acid
CID 53441426
1-aminocyclohenicosane-1-carboxylic acid
CID 101359672
1-aminocyclopentane-1-carboxamide;ethane
CID 176999310
1-aminocyclopentane-1-carboximidamide
CID 75356225
1-aminocyclopentane-1-carboxylic acid
CID 2901
3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea
CID 79154076
bis(cyclodecane);cyclodecane-1,1-diamine
CID 22325955
(1-aminocycloheptyl)-cyclopropylmethanone
CID 82408131
1-amino-N-(3-amino-3-oxopropyl)cyclohexane-1-carboxamide
CID 43553625
1-(1-aminocyclohexyl)-4,4,4-trifluorobutan-1-one
CID 116550612
1-(1-aminocyclohexyl)pent-3-yn-1-one
CID 116550433

Frequently Asked Questions

What is the IUPAC name of 1-aminocyclooctane-1-carbothioamide?
The IUPAC name of 1-aminocyclooctane-1-carbothioamide (CID 64981349) is 1-aminocyclooctane-1-carbothioamide.
What is the SMILES notation for 1-aminocyclooctane-1-carbothioamide?
The canonical SMILES for 1-aminocyclooctane-1-carbothioamide is NC(=S)C1(N)CCCCCCC1.
What is the InChIKey of 1-aminocyclooctane-1-carbothioamide?
The InChIKey is QKFGNWLKJSBYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c10-8(12)9(11)6-4-2-1-3-5-7-9/h1-7,11H2,(H2,10,12).
What are the key properties of 1-aminocyclooctane-1-carbothioamide?
1-aminocyclooctane-1-carbothioamide has a molecular weight of 186.32 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclooctane-1-carbothioamide is sourced from PubChem (CID 64981349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).