4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide

C12H22N2O2S2 — CID 112659666

IUPAC4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
SMILESCSCC(C)N(C)C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C12H22N2O2S2/c1-9(8-18-3)14(2)11(15)12(10(13)17)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H2,13,17)
InChIKeyUVURANWHYXHYEU-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.28
Rot. Bonds5

About 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide

4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide (PubChem CID 112659666) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
PubChem CID112659666
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
SMILESCSCC(C)N(C)C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C12H22N2O2S2/c1-9(8-18-3)14(2)11(15)12(10(13)17)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H2,13,17)
InChIKeyUVURANWHYXHYEU-UHFFFAOYSA-N
XLogP1.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.28
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

4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide
CID 103102509
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)cycloheptane-1-carboxamide
CID 103955292
4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide
CID 102993346
1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 112659640
4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide
CID 82737877
1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide
CID 80588880
N-methyl-N-(1-methylsulfanylpropan-2-yl)morpholine-4-carboxamide
CID 115640207
4-carbamothioyl-N-(4-methoxyphenyl)-N-methyloxane-4-carboxamide
CID 62003963
4-amino-N-(1-hydroxypropan-2-yl)-N-methyloxane-4-carboxamide
CID 104551857
4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide
CID 113477515
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
CID 106338837

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide (CID 112659666) is 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide is CSCC(C)N(C)C(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide?
The InChIKey is UVURANWHYXHYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-9(8-18-3)14(2)11(15)12(10(13)17)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H2,13,17).
What are the key properties of 4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide?
4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide has a molecular weight of 290.45 g/mol, XLogP of 1.28, 5 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-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 112659666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).