N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide

C13H16N2O2S — CID 2800763

IUPACN-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CC(C)(C)C1=O
InChIInChI=1S/C13H16N2O2S/c1-13(2)8-15(11(13)16)12(18)14-9-6-4-5-7-10(9)17-3/h4-7H,8H2,1-3H3,(H,14,18)
InChIKeyLGJAUWFVNZRRPH-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.26
Rot. Bonds2

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

N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide (PubChem CID 2800763) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide
PubChem CID2800763
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CC(C)(C)C1=O
InChIInChI=1S/C13H16N2O2S/c1-13(2)8-15(11(13)16)12(18)14-9-6-4-5-7-10(9)17-3/h4-7H,8H2,1-3H3,(H,14,18)
InChIKeyLGJAUWFVNZRRPH-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 722774
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N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
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CID 2730963
1-(2-methoxyphenyl)-5-methyl-2-thioxotetrahydro-4(1H)-pyrimidinone
CID 4600955
N-(2-methoxyphenyl)morpholine-4-carboxamide
CID 759969
n-(2-Methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 235424
Urea, 1-allyl-3-(o-methoxyphenyl)-2-thio-
CID 1900564
1-(2-Methoxyphenyl)-1,3-diazinane-2,4-dione
CID 79777144
1-[2-(Dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
CID 895655
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CID 732166

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide?
The IUPAC name of N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide (CID 2800763) is N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide is COc1ccccc1NC(=S)N1CC(C)(C)C1=O.
What is the InChIKey of N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide?
The InChIKey is LGJAUWFVNZRRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2)8-15(11(13)16)12(18)14-9-6-4-5-7-10(9)17-3/h4-7H,8H2,1-3H3,(H,14,18).
What are the key properties of N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide?
N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide is sourced from PubChem (CID 2800763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).