1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

C13H13F3N2OS — CID 80592600

IUPAC1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)8-2-4-9(5-3-8)18-11(19)12(10(17)20)6-1-7-12/h2-5H,1,6-7H2,(H2,17,20)(H,18,19)
InChIKeyCPNHYSXGEANOOJ-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.10
Rot. Bonds3

About 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 80592600) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
PubChem CID80592600
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)8-2-4-9(5-3-8)18-11(19)12(10(17)20)6-1-7-12/h2-5H,1,6-7H2,(H2,17,20)(H,18,19)
InChIKeyCPNHYSXGEANOOJ-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'}

Analyze 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80593033
1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 80592420
1-N'-(4-fluorophenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982390
1-amino-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 65466760
1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592381
1-N'-(4-chlorophenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982590
1-carbamothioyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 80592502
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
CID 80593446
1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
CID 115564577
N-[4-(trifluoromethyl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167872368

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (CID 80592600) is 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is NC(=S)C1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is CPNHYSXGEANOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-13(15,16)8-2-4-9(5-3-8)18-11(19)12(10(17)20)6-1-7-12/h2-5H,1,6-7H2,(H2,17,20)(H,18,19).
What are the key properties of 1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N-[4-(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-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80592600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).