N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide

C11H19N3O2S — CID 80590199

IUPACN-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NC(C)(C)C(N)=O)(C(N)=S)C1
InChIInChI=1S/C11H19N3O2S/c1-6-4-11(5-6,8(13)17)9(16)14-10(2,3)7(12)15/h6H,4-5H2,1-3H3,(H2,12,15)(H2,13,17)(H,14,16)
InChIKeyWSCRWVYWQZOWGZ-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.07
Rot. Bonds4

About N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide

N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide (PubChem CID 80590199) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
PubChem CID80590199
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NC(C)(C)C(N)=O)(C(N)=S)C1
InChIInChI=1S/C11H19N3O2S/c1-6-4-11(5-6,8(13)17)9(16)14-10(2,3)7(12)15/h6H,4-5H2,1-3H3,(H2,12,15)(H2,13,17)(H,14,16)
InChIKeyWSCRWVYWQZOWGZ-UHFFFAOYSA-N
XLogP0.07
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide (CID 80590199) is N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)NC(C)(C)C(N)=O)(C(N)=S)C1.
What is the InChIKey of N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The InChIKey is WSCRWVYWQZOWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-6-4-11(5-6,8(13)17)9(16)14-10(2,3)7(12)15/h6H,4-5H2,1-3H3,(H2,12,15)(H2,13,17)(H,14,16).
What are the key properties of N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide has a molecular weight of 257.36 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80590199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).