1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide

C13H17N3OS — CID 80589192

IUPAC1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
SMILESCN(Cc1ccccn1)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C13H17N3OS/c1-16(9-10-5-2-3-8-15-10)12(17)13(11(14)18)6-4-7-13/h2-3,5,8H,4,6-7,9H2,1H3,(H2,14,18)
InChIKeySVGQWADNQHEWFL-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.50
Rot. Bonds4

About 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 80589192) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
PubChem CID80589192
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
SMILESCN(Cc1ccccn1)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C13H17N3OS/c1-16(9-10-5-2-3-8-15-10)12(17)13(11(14)18)6-4-7-13/h2-3,5,8H,4,6-7,9H2,1H3,(H2,14,18)
InChIKeySVGQWADNQHEWFL-UHFFFAOYSA-N
XLogP1.50
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80597062
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
CID 76920403
1-amino-N-methyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 65466995
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80589290
1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80592731
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(2-pyridin-2-ylethyl)cyclobutane-1-carboxamide
CID 80590459
1-cyano-N-methyl-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 61482749
N'-methyl-N'-(pyridin-2-ylmethyl)oxamide
CID 115192026
1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80592624
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyridin-2-ylethyl)cyclopentane-1-carboxamide
CID 76919337
N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80594081
1-carbamothioyl-N-methyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80590042

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide (CID 80589192) is 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide is CN(Cc1ccccn1)C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is SVGQWADNQHEWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-16(9-10-5-2-3-8-15-10)12(17)13(11(14)18)6-4-7-13/h2-3,5,8H,4,6-7,9H2,1H3,(H2,14,18).
What are the key properties of 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 263.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).