1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

C14H15F3N2OS — CID 80593033

IUPAC1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(C(F)(F)F)cc2)(C(N)=S)C1
InChIInChI=1S/C14H15F3N2OS/c1-8-6-13(7-8,11(18)21)12(20)19-10-4-2-9(3-5-10)14(15,16)17/h2-5,8H,6-7H2,1H3,(H2,18,21)(H,19,20)
InChIKeyYYKGPUZYVOOTRV-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.35
Rot. Bonds3

About 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 80593033) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
PubChem CID80593033
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(C(F)(F)F)cc2)(C(N)=S)C1
InChIInChI=1S/C14H15F3N2OS/c1-8-6-13(7-8,11(18)21)12(20)19-10-4-2-9(3-5-10)14(15,16)17/h2-5,8H,6-7H2,1H3,(H2,18,21)(H,19,20)
InChIKeyYYKGPUZYVOOTRV-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.35
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-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
CID 80592616
1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592600
1-carbamothioyl-N-[4-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
CID 80589868
1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
CID 107588762
N-[4-(trifluoromethyl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167872368
1-carbamothioyl-N-(3,5-dimethoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593032
1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
CID 115377619
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-N'-(4-chlorophenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982590
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 83078579
1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591455

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (CID 80593033) is 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is CC1CC(C(=O)Nc2ccc(C(F)(F)F)cc2)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is YYKGPUZYVOOTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-8-6-13(7-8,11(18)21)12(20)19-10-4-2-9(3-5-10)14(15,16)17/h2-5,8H,6-7H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 316.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80593033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).