4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide

C12H20N2O3S — CID 63361491

IUPAC4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NC2CCCOC2)CCOCC1
InChIInChI=1S/C12H20N2O3S/c13-10(18)12(3-6-16-7-4-12)11(15)14-9-2-1-5-17-8-9/h9H,1-8H2,(H2,13,18)(H,14,15)
InChIKeyFXFVFYXVLRLZDQ-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.36
Rot. Bonds3

About 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide

4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide (PubChem CID 63361491) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide
PubChem CID63361491
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NC2CCCOC2)CCOCC1
InChIInChI=1S/C12H20N2O3S/c13-10(18)12(3-6-16-7-4-12)11(15)14-9-2-1-5-17-8-9/h9H,1-8H2,(H2,13,18)(H,14,15)
InChIKeyFXFVFYXVLRLZDQ-UHFFFAOYSA-N
XLogP0.36
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide 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-carbamothioyl-N-(oxolan-3-yl)cyclohexane-1-carboxamide
CID 80713601
4-(aminomethyl)-N-(oxan-3-yl)oxane-4-carboxamide
CID 63363409
1-carbamothioyl-N-(4,4-dimethylcyclohexyl)cyclobutane-1-carboxamide
CID 80591550
oxan-3-ylcarbamic acid
CID 68631624
[(3S)-oxan-3-yl]carbamic acid
CID 141364908
4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
1-amino-N-(oxolan-3-yl)cyclobutane-1-carboxamide
CID 81169684
4-carbamothioyl-N-(2-propylcyclopropyl)oxane-4-carboxamide
CID 114111001
1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide
CID 83036674
N-(oxan-3-yl)acetamide
CID 55285282
3-ethyl-N-(oxan-3-yl)pyrrolidine-3-carboxamide
CID 63361296
N-(oxan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980679

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide (CID 63361491) is 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide is NC(=S)C1(C(=O)NC2CCCOC2)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide?
The InChIKey is FXFVFYXVLRLZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c13-10(18)12(3-6-16-7-4-12)11(15)14-9-2-1-5-17-8-9/h9H,1-8H2,(H2,13,18)(H,14,15).
What are the key properties of 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide?
4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide has a molecular weight of 272.37 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(oxan-3-yl)oxane-4-carboxamide is sourced from PubChem (CID 63361491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).