1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide

C12H22N2O2S — CID 80589884

IUPAC1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
SMILESCOCC(C)N(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C12H22N2O2S/c1-8-5-12(6-8,10(13)17)11(15)14(3)9(2)7-16-4/h8-9H,5-7H2,1-4H3,(H2,13,17)
InChIKeyQBPGGBZAXGKLJC-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.18
Rot. Bonds5

About 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide

1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide (PubChem CID 80589884) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
PubChem CID80589884
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
SMILESCOCC(C)N(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C12H22N2O2S/c1-8-5-12(6-8,10(13)17)11(15)14(3)9(2)7-16-4/h8-9H,5-7H2,1-4H3,(H2,13,17)
InChIKeyQBPGGBZAXGKLJC-UHFFFAOYSA-N
XLogP1.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 112659640
1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide
CID 81056700
1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
CID 80589978
1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80590089
1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 114242516
1-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 113426194
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80589711
1-carbamothioyl-N-cyclopentyl-N,3-dimethylcyclobutane-1-carboxamide
CID 80593126
1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80590391
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
CID 80589737
1-carbamothioyl-N-(1-ethylpiperidin-4-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80588964
N-(1-methoxypropan-2-yl)-N-methylcyclopropanecarboxamide
CID 60794013

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide (CID 80589884) is 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide is COCC(C)N(C)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide?
The InChIKey is QBPGGBZAXGKLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-8-5-12(6-8,10(13)17)11(15)14(3)9(2)7-16-4/h8-9H,5-7H2,1-4H3,(H2,13,17).
What are the key properties of 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 258.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).