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

C13H14F2N2O2S — CID 80592420

IUPAC1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(OC(F)F)cc2)CCC1
InChIInChI=1S/C13H14F2N2O2S/c14-12(15)19-9-4-2-8(3-5-9)17-11(18)13(10(16)20)6-1-7-13/h2-5,12H,1,6-7H2,(H2,16,20)(H,17,18)
InChIKeyWJGFJXJXHMWALK-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.68
Rot. Bonds5

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

1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide (PubChem CID 80592420) has the molecular formula C13H14F2N2O2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide
PubChem CID80592420
Molecular FormulaC13H14F2N2O2S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(OC(F)F)cc2)CCC1
InChIInChI=1S/C13H14F2N2O2S/c14-12(15)19-9-4-2-8(3-5-9)17-11(18)13(10(16)20)6-1-7-13/h2-5,12H,1,6-7H2,(H2,16,20)(H,17,18)
InChIKeyWJGFJXJXHMWALK-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592600
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
2-(1-aminocyclopentyl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 64683969
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
1-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 18291480
1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
CID 80593446
N-[4-(difluoromethoxy)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430225
1-[4-(difluoromethoxy)phenyl]-3-[[1-(hydroxymethyl)cyclobutyl]methyl]urea
CID 118764369
(3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide
CID 97251599
1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 7943164
1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide
CID 80591492

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide (CID 80592420) is 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide is NC(=S)C1(C(=O)Nc2ccc(OC(F)F)cc2)CCC1.
What is the InChIKey of 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The InChIKey is WJGFJXJXHMWALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2S/c14-12(15)19-9-4-2-8(3-5-9)17-11(18)13(10(16)20)6-1-7-13/h2-5,12H,1,6-7H2,(H2,16,20)(H,17,18).
What are the key properties of 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide has a molecular weight of 300.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80592420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).