1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide

C14H17FN2OS — CID 80592624

IUPAC1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C14H17FN2OS/c1-17(9-10-4-2-5-11(15)8-10)13(18)14(12(16)19)6-3-7-14/h2,4-5,8H,3,6-7,9H2,1H3,(H2,16,19)
InChIKeyWNOCLNRULYCQIU-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.24
Rot. Bonds4

About 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide (PubChem CID 80592624) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
PubChem CID80592624
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C14H17FN2OS/c1-17(9-10-4-2-5-11(15)8-10)13(18)14(12(16)19)6-3-7-14/h2,4-5,8H,3,6-7,9H2,1H3,(H2,16,19)
InChIKeyWNOCLNRULYCQIU-UHFFFAOYSA-N
XLogP2.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.24
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-amino-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 65466557
methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184479
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80589290
1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 80589247
3-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-sulfanylidenepropanamide
CID 28942552
N-[(3-fluorophenyl)methyl]-N-methyl-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183080
1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80590057
1-carbamothioyl-N-methyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80590042
1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80589192
3-ethyl-N-[(3-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 55164556
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
1-carbamothioyl-N-methyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 80591313

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide (CID 80592624) is 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide is CN(Cc1cccc(F)c1)C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide?
The InChIKey is WNOCLNRULYCQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-17(9-10-4-2-5-11(15)8-10)13(18)14(12(16)19)6-3-7-14/h2,4-5,8H,3,6-7,9H2,1H3,(H2,16,19).
What are the key properties of 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80592624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).