1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide

C13H12F2N2O3S — CID 80593446

IUPAC1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CCC1
InChIInChI=1S/C13H12F2N2O3S/c14-13(15)19-8-3-2-7(6-9(8)20-13)17-11(18)12(10(16)21)4-1-5-12/h2-3,6H,1,4-5H2,(H2,16,21)(H,17,18)
InChIKeyPXTFCKZTXDEFKV-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.40
Rot. Bonds3

About 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide (PubChem CID 80593446) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
PubChem CID80593446
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CCC1
InChIInChI=1S/C13H12F2N2O3S/c14-13(15)19-8-3-2-7(6-9(8)20-13)17-11(18)12(10(16)21)4-1-5-12/h2-3,6H,1,4-5H2,(H2,16,21)(H,17,18)
InChIKeyPXTFCKZTXDEFKV-UHFFFAOYSA-N
XLogP2.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80593276
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 80599421
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943991
1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592600
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 80592420
1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide (CID 80593446) is 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide?
The InChIKey is PXTFCKZTXDEFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c14-13(15)19-8-3-2-7(6-9(8)20-13)17-11(18)12(10(16)21)4-1-5-12/h2-3,6H,1,4-5H2,(H2,16,21)(H,17,18).
What are the key properties of 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide has a molecular weight of 314.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80593446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).