1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide

C15H19FN2OS — CID 80589205

IUPAC1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(C)Cc2ccccc2F)(C(N)=S)C1
InChIInChI=1S/C15H19FN2OS/c1-10-7-15(8-10,13(17)20)14(19)18(2)9-11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H2,17,20)
InChIKeyTUUYJOQYKIMELN-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.49
Rot. Bonds4

About 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide

1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide (PubChem CID 80589205) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
PubChem CID80589205
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(C)Cc2ccccc2F)(C(N)=S)C1
InChIInChI=1S/C15H19FN2OS/c1-10-7-15(8-10,13(17)20)14(19)18(2)9-11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H2,17,20)
InChIKeyTUUYJOQYKIMELN-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80588928
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80589290
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592106
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592201
1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80590057
4-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 55729757
N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
CID 80591899
N-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N-methylcyclobutane-1-carboxamide
CID 115184122
3-cyano-N-[(2-fluorophenyl)methyl]-N-methyloxetane-3-carboxamide
CID 115184778
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 60647903
N-[(2-fluorophenyl)methyl]-N-methyl-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183079

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide (CID 80589205) is 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide is CC1CC(C(=O)N(C)Cc2ccccc2F)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide?
The InChIKey is TUUYJOQYKIMELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-10-7-15(8-10,13(17)20)14(19)18(2)9-11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H2,17,20).
What are the key properties of 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 294.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).