N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide

C12H12F2N2OS — CID 2800764

IUPACN-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide
SMILESCC1(C)CN(C(=S)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C12H12F2N2OS/c1-12(2)6-16(10(12)17)11(18)15-9-4-3-7(13)5-8(9)14/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyUBPDRMUBUKZJMM-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.53
Rot. Bonds1

About N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide

N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide (PubChem CID 2800764) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide
PubChem CID2800764
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC NameN-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide
SMILESCC1(C)CN(C(=S)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C12H12F2N2OS/c1-12(2)6-16(10(12)17)11(18)15-9-4-3-7(13)5-8(9)14/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyUBPDRMUBUKZJMM-UHFFFAOYSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)carbamothioyl]acetamide
CID 2235536
N-{[(2-fluorophenyl)amino]carbonothioyl}-2-methylpropanamide
CID 801621
N-{[(2-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802282
N-{[(4-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802662
N-[(2-fluorophenyl)carbamothioyl]butanamide
CID 823795
N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide
CID 833925
N-[(2-fluorophenyl)carbamothioyl]propanamide
CID 884339
1-(4-Fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2164631
N-[ethyl(phenyl)carbamothioyl]cyclopropanecarboxamide
CID 833541
N-(4-{[(isobutylamino)carbonothioyl]amino}phenyl)-N-methylacetamide
CID 971017
N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide
CID 823837
1-Ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one
CID 11149424

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide (CID 2800764) is N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide is CC1(C)CN(C(=S)Nc2ccc(F)cc2F)C1=O.
What is the InChIKey of N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide?
The InChIKey is UBPDRMUBUKZJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c1-12(2)6-16(10(12)17)11(18)15-9-4-3-7(13)5-8(9)14/h3-5H,6H2,1-2H3,(H,15,18).
What are the key properties of N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide?
N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide has a molecular weight of 270.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide is sourced from PubChem (CID 2800764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).