N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide

C12H21N3O2S — CID 114162224

IUPACN-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCCCC(N)=O)(C(N)=S)C1
InChIInChI=1S/C12H21N3O2S/c1-8-6-12(7-8,10(14)18)11(17)15-5-3-2-4-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H2,14,18)(H,15,17)
InChIKeyRIAXGCXSFVEKGX-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.46
Rot. Bonds7

About N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide

N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide (PubChem CID 114162224) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
PubChem CID114162224
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCCCC(N)=O)(C(N)=S)C1
InChIInChI=1S/C12H21N3O2S/c1-8-6-12(7-8,10(14)18)11(17)15-5-3-2-4-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H2,14,18)(H,15,17)
InChIKeyRIAXGCXSFVEKGX-UHFFFAOYSA-N
XLogP0.46
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-ethylcyclobutane-1-carboxamide
CID 80587173
1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591455
1-carbamothioyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591533
1-carbamothioyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80592299
1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutan-2-yl)cyclobutane-1-carboxamide
CID 105933748
1-carbamothioyl-3-methyl-N-(2,2,3,3-tetrafluoropropyl)cyclobutane-1-carboxamide
CID 106292820
1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide
CID 115407184
1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide
CID 115407189
1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
CID 115519794
1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
CID 115519802
1-carbamothioyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide
CID 115519820
1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide
CID 115519826

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide (CID 114162224) is N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)NCCCCC(N)=O)(C(N)=S)C1.
What is the InChIKey of N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The InChIKey is RIAXGCXSFVEKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8-6-12(7-8,10(14)18)11(17)15-5-3-2-4-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H2,14,18)(H,15,17).
What are the key properties of N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide has a molecular weight of 271.39 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 114162224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).