1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide

C13H23N3O2S — CID 80589711

IUPAC1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
SMILESCCN(CC(=O)N(C)C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H23N3O2S/c1-5-16(8-10(17)15(3)4)12(18)13(11(14)19)6-9(2)7-13/h9H,5-8H2,1-4H3,(H2,14,19)
InChIKeyYIJSHKZAWCZFDO-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.63
Rot. Bonds5

About 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide (PubChem CID 80589711) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
PubChem CID80589711
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
SMILESCCN(CC(=O)N(C)C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H23N3O2S/c1-5-16(8-10(17)15(3)4)12(18)13(11(14)19)6-9(2)7-13/h9H,5-8H2,1-4H3,(H2,14,19)
InChIKeyYIJSHKZAWCZFDO-UHFFFAOYSA-N
XLogP0.63
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.63
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-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80590391
1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80589060
1-cyano-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80501564
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
CID 80589737
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 80589184
1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 112659640
1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80589884
1-carbamothioyl-N-cyclopentyl-N,3-dimethylcyclobutane-1-carboxamide
CID 80593126
1-carbamothioyl-N-(1-ethylpiperidin-4-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80588964
1-cyano-N-[2-(dimethylamino)-2-oxoethyl]-N-ethylcyclopropane-1-carboxamide
CID 80598252
1-(aminomethyl)-N-[2-(diethylamino)-2-oxoethyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80587568
N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide
CID 103102509

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide (CID 80589711) is 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide is CCN(CC(=O)N(C)C)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide?
The InChIKey is YIJSHKZAWCZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-16(8-10(17)15(3)4)12(18)13(11(14)19)6-9(2)7-13/h9H,5-8H2,1-4H3,(H2,14,19).
What are the key properties of 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).