O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate

C10H20N2O2S — CID 163391357

IUPACO-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate
SMILESCC1CCCCOCC1COC(=S)NN
InChIInChI=1S/C10H20N2O2S/c1-8-4-2-3-5-13-6-9(8)7-14-10(15)12-11/h8-9H,2-7,11H2,1H3,(H,12,15)
InChIKeyVWTOXWZUXYDKCP-UHFFFAOYSA-N
MW232.35 g/mol
LogP1.20
Rot. Bonds2

About O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate

O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate (PubChem CID 163391357) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate.

Molecular Properties

Compound NameO-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate
PubChem CID163391357
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC NameO-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate
SMILESCC1CCCCOCC1COC(=S)NN
InChIInChI=1S/C10H20N2O2S/c1-8-4-2-3-5-13-6-9(8)7-14-10(15)12-11/h8-9H,2-7,11H2,1H3,(H,12,15)
InChIKeyVWTOXWZUXYDKCP-UHFFFAOYSA-N
XLogP1.20
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate 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

(4-methyloxolan-3-yl)methoxymethanedithioic acid
CID 175489217
oxepane-3-carbohydrazide
CID 84650776
(2-methylcyclodecyl)methanamine
CID 163635360
2-[methyl(oxan-3-yl)amino]ethanethioamide
CID 107134690
4-aminooxocan-3-ol
CID 20775089
(3R)-oxane-3-carbothioamide
CID 96581763
1-cyclopentyl-N-(oxan-3-ylmethyl)methanamine
CID 61342622
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
4-amino-N-[(2-methylcyclohexyl)methyl]oxolane-3-carboxamide
CID 66237085
tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate
CID 66339260
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
ethane;methanol;oxepan-3-ol;propane
CID 176685478

Frequently Asked Questions

What is the IUPAC name of O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate?
The IUPAC name of O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate (CID 163391357) is O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate.
What is the SMILES notation for O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate?
The canonical SMILES for O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate is CC1CCCCOCC1COC(=S)NN.
What is the InChIKey of O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate?
The InChIKey is VWTOXWZUXYDKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-8-4-2-3-5-13-6-9(8)7-14-10(15)12-11/h8-9H,2-7,11H2,1H3,(H,12,15).
What are the key properties of O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate?
O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate has a molecular weight of 232.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-methyloxocan-3-yl)methyl] N-aminocarbamothioate is sourced from PubChem (CID 163391357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).