1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

C13H13F3N2OS — CID 80592381

IUPAC1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccccc2C(F)(F)F)CCC1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)8-4-1-2-5-9(8)18-11(19)12(10(17)20)6-3-7-12/h1-2,4-5H,3,6-7H2,(H2,17,20)(H,18,19)
InChIKeyJJIHQPNASBFEGL-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.10
Rot. Bonds3

About 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 80592381) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
PubChem CID80592381
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccccc2C(F)(F)F)CCC1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)8-4-1-2-5-9(8)18-11(19)12(10(17)20)6-3-7-12/h1-2,4-5H,3,6-7H2,(H2,17,20)(H,18,19)
InChIKeyJJIHQPNASBFEGL-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 81167254
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 80590517
1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592600
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 80591786
1-N-(4-fluorophenyl)-1-N'-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982388
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
1-N-(2-propan-2-ylphenyl)-1-N'-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108981987
4-amino-N-[2-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115293483
3-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 63132643
1-carbamothioyl-N-(2-phenylphenyl)cyclopropane-1-carboxamide
CID 80593162
1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 80592481
1-N-[(4-fluorophenyl)methyl]-1-N'-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108975874

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (CID 80592381) is 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is NC(=S)C1(C(=O)Nc2ccccc2C(F)(F)F)CCC1.
What is the InChIKey of 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is JJIHQPNASBFEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-13(15,16)8-4-1-2-5-9(8)18-11(19)12(10(17)20)6-3-7-12/h1-2,4-5H,3,6-7H2,(H2,17,20)(H,18,19).
What are the key properties of 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 302.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80592381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).