1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide

C13H23N3OS — CID 106023710

IUPAC1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCC2CCCN2C)(C(N)=S)C1
InChIInChI=1S/C13H23N3OS/c1-9-6-13(7-9,11(14)18)12(17)15-8-10-4-3-5-16(10)2/h9-10H,3-8H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyCLYFLSBUJRWQNY-UHFFFAOYSA-N
MW269.41 g/mol
LogP0.90
Rot. Bonds4

About 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide (PubChem CID 106023710) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
PubChem CID106023710
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCC2CCCN2C)(C(N)=S)C1
InChIInChI=1S/C13H23N3OS/c1-9-6-13(7-9,11(14)18)12(17)15-8-10-4-3-5-16(10)2/h9-10H,3-8H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyCLYFLSBUJRWQNY-UHFFFAOYSA-N
XLogP0.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 50.90
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-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80593111
4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
CID 106023728
1-carbamothioyl-N-(cyclohexylmethyl)-3-methylcyclobutane-1-carboxamide
CID 80593156
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
CID 114137873
1-amino-N-[(1-methylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814042
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111
1-carbamothioyl-3-methyl-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide
CID 80591611
1-carbamothioyl-3-methyl-N-(3-morpholin-4-ylpropyl)cyclobutane-1-carboxamide
CID 80592759
N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 114162224
1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591455
1-carbamothioyl-N-cycloheptyl-3-methylcyclobutane-1-carboxamide
CID 80592879
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
CID 80590232

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide (CID 106023710) is 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide is CC1CC(C(=O)NCC2CCCN2C)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide?
The InChIKey is CLYFLSBUJRWQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9-6-13(7-9,11(14)18)12(17)15-8-10-4-3-5-16(10)2/h9-10H,3-8H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide has a molecular weight of 269.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 106023710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).