methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate

C12H20N2O3S — CID 80589000

IUPACmethyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1(C(N)=S)CCC1)C(C)C
InChIInChI=1S/C12H20N2O3S/c1-7(2)8(9(15)17-3)14-11(16)12(10(13)18)5-4-6-12/h7-8H,4-6H2,1-3H3,(H2,13,18)(H,14,16)
InChIKeyXBBUDGOYCWNMOI-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.76
Rot. Bonds5

About methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate

methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate (PubChem CID 80589000) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate
PubChem CID80589000
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Namemethyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1(C(N)=S)CCC1)C(C)C
InChIInChI=1S/C12H20N2O3S/c1-7(2)8(9(15)17-3)14-11(16)12(10(13)18)5-4-6-12/h7-8H,4-6H2,1-3H3,(H2,13,18)(H,14,16)
InChIKeyXBBUDGOYCWNMOI-UHFFFAOYSA-N
XLogP0.76
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-carbamothioylcyclopropane-1-carboxamide
CID 106345625
methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate
CID 115447658
1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide
CID 104828379
1-carbamothioyl-N-(3-methylbutan-2-yl)cyclopropane-1-carboxamide
CID 80592521
1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide
CID 80589844
1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80589555
methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate
CID 83071488
1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide
CID 62405102
1-carbamothioyl-N-(3-ethylpentan-2-yl)cyclohexane-1-carboxamide
CID 63836744
methyl 3-methyl-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoate
CID 106980384
methyl 2-[(1-aminocyclobutanecarbonyl)amino]propanoate
CID 81169291
1-carbamothioyl-N-[5-(diethylamino)pentan-2-yl]cyclobutane-1-carboxamide
CID 80592085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate (CID 80589000) is methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)C1(C(N)=S)CCC1)C(C)C.
What is the InChIKey of methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate?
The InChIKey is XBBUDGOYCWNMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-7(2)8(9(15)17-3)14-11(16)12(10(13)18)5-4-6-12/h7-8H,4-6H2,1-3H3,(H2,13,18)(H,14,16).
What are the key properties of methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate?
methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate has a molecular weight of 272.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-carbamothioylcyclobutanecarbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 80589000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).