4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide

C12H20N2O3S — CID 82737877

IUPAC4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide
SMILESCN(C(=O)C1(C(N)=S)CCOCC1)C1CCOC1
InChIInChI=1S/C12H20N2O3S/c1-14(9-2-5-17-8-9)11(15)12(10(13)18)3-6-16-7-4-12/h9H,2-8H2,1H3,(H2,13,18)
InChIKeyVLSCKOLTAFRFCH-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.32
Rot. Bonds3

About 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide

4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide (PubChem CID 82737877) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide
PubChem CID82737877
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide
SMILESCN(C(=O)C1(C(N)=S)CCOCC1)C1CCOC1
InChIInChI=1S/C12H20N2O3S/c1-14(9-2-5-17-8-9)11(15)12(10(13)18)3-6-16-7-4-12/h9H,2-8H2,1H3,(H2,13,18)
InChIKeyVLSCKOLTAFRFCH-UHFFFAOYSA-N
XLogP0.32
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-methyl-N-(oxolan-3-yl)cyclobutane-1-carboxamide
CID 82738686
3-amino-N-methyl-N-(oxolan-3-yl)-3-sulfanylidenepropanamide
CID 82738625
1-methyl-1-(oxan-4-yl)thiourea
CID 43610988
4-[[methyl(oxolan-3-yl)carbamoyl]amino]oxane-4-carboxylic acid
CID 82742829
N,3-dimethyl-N-(oxolan-3-yl)pyrrolidine-3-carboxamide
CID 82738226
1-carbamothioyl-N-methyl-N-(2-methyloxolan-3-yl)cyclopentane-1-carboxamide
CID 82737876
4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
CID 112659666
N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide
CID 103102509
3-amino-3-hydroxyimino-N-methyl-N-(oxolan-3-yl)propanamide
CID 82749549
4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide
CID 102993346
1-carbamothioyl-N-cyclopentyl-N,3-dimethylcyclobutane-1-carboxamide
CID 80593126
2-amino-1-methyl-1-(oxolan-3-yl)guanidine
CID 82740357

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide (CID 82737877) is 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide is CN(C(=O)C1(C(N)=S)CCOCC1)C1CCOC1.
What is the InChIKey of 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide?
The InChIKey is VLSCKOLTAFRFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-14(9-2-5-17-8-9)11(15)12(10(13)18)3-6-16-7-4-12/h9H,2-8H2,1H3,(H2,13,18).
What are the key properties of 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide?
4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide has a molecular weight of 272.37 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide is sourced from PubChem (CID 82737877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).