1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide

C12H22N2O2S — CID 80590089

IUPAC1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(CCO)C(C)C)(C(N)=S)C1
InChIInChI=1S/C12H22N2O2S/c1-8(2)14(4-5-15)11(16)12(10(13)17)6-9(3)7-12/h8-9,15H,4-7H2,1-3H3,(H2,13,17)
InChIKeyGBCDHAGAZRJLIO-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.92
Rot. Bonds5

About 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide

1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide (PubChem CID 80590089) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
PubChem CID80590089
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(CCO)C(C)C)(C(N)=S)C1
InChIInChI=1S/C12H22N2O2S/c1-8(2)14(4-5-15)11(16)12(10(13)17)6-9(3)7-12/h8-9,15H,4-7H2,1-3H3,(H2,13,17)
InChIKeyGBCDHAGAZRJLIO-UHFFFAOYSA-N
XLogP0.92
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
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-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide
CID 81056700
1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 114242516
N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
CID 80591899
1-amino-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 64550859
1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80589884
1-carbamothioyl-N-(2-methylpropyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 80589572
1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 112659640
N-(cyclopropylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80596878
1-carbamothioyl-N-cyclopentyl-N,3-dimethylcyclobutane-1-carboxamide
CID 80593126
1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80590391
1-cyano-N-(2-hydroxyethyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 80599574
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80589711

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide (CID 80590089) is 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide is CC1CC(C(=O)N(CCO)C(C)C)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide?
The InChIKey is GBCDHAGAZRJLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-8(2)14(4-5-15)11(16)12(10(13)17)6-9(3)7-12/h8-9,15H,4-7H2,1-3H3,(H2,13,17).
What are the key properties of 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide has a molecular weight of 258.39 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 80590089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).