N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide

C12H21N3O2S — CID 55037955

IUPACN-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)N(CC(N)=O)C(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C12H21N3O2S/c1-8(2)15(7-9(13)16)11(17)12(10(14)18)5-3-4-6-12/h8H,3-7H2,1-2H3,(H2,13,16)(H2,14,18)
InChIKeyVEHRNUJFBLTYKZ-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.56
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide

N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 55037955) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID55037955
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)N(CC(N)=O)C(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C12H21N3O2S/c1-8(2)15(7-9(13)16)11(17)12(10(14)18)5-3-4-6-12/h8H,3-7H2,1-2H3,(H2,13,16)(H2,14,18)
InChIKeyVEHRNUJFBLTYKZ-UHFFFAOYSA-N
XLogP0.56
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.56
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-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 61837425
(2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide
CID 89363468
N-(3-amino-3-sulfanylidenepropyl)-3,5,5-trimethyl-N-propan-2-ylhexanamide
CID 54998383
1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide
CID 55037601
1-(4-Methylpiperazine-1-carbonyl)cyclopentane-1-carbothioamide
CID 55037677
1-(aminomethyl)-N-ethyl-N-[2-(methylamino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 55037720
1-carbamothioyl-N,N-dipropylcyclopentane-1-carboxamide
CID 55037723
N-butyl-1-carbamothioyl-N-cyclopropylcyclopentane-1-carboxamide
CID 55037725
1-(aminomethyl)-N-[2-(diethylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide
CID 55037765
1-carbamothioyl-N-methyl-N-[2-oxo-2-(propylamino)ethyl]cyclopentane-1-carboxamide
CID 55037771
1-carbamothioyl-N-heptan-2-ylcyclopentane-1-carboxamide
CID 55037772
1-(aminomethyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]cyclopentane-1-carboxamide
CID 55037811

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide (CID 55037955) is N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)N(CC(N)=O)C(=O)C1(C(N)=S)CCCC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is VEHRNUJFBLTYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8(2)15(7-9(13)16)11(17)12(10(14)18)5-3-4-6-12/h8H,3-7H2,1-2H3,(H2,13,16)(H2,14,18).
What are the key properties of N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide?
N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 271.39 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-carbamothioyl-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 55037955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).