N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide

C13H18N2O2S — CID 3848374

IUPACN-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide
SMILESCOc1ccccc1NC(=S)N1COCC1(C)C
InChIInChI=1S/C13H18N2O2S/c1-13(2)8-17-9-15(13)12(18)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H,14,18)
InChIKeyCJXKQGLQUZSHFO-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.46
Rot. Bonds2

About N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide

N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide (PubChem CID 3848374) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide
PubChem CID3848374
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide
SMILESCOc1ccccc1NC(=S)N1COCC1(C)C
InChIInChI=1S/C13H18N2O2S/c1-13(2)8-17-9-15(13)12(18)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H,14,18)
InChIKeyCJXKQGLQUZSHFO-UHFFFAOYSA-N
XLogP2.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.46
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

1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
CID 750295
(1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
CID 939661
6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
CID 3432581
N'-(2-methoxyphenyl)propanedithioamide
CID 86107307
N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide
CID 4598627
2-(2-methoxyanilino)-2-sulfanylideneacetamide
CID 15526121
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 51414995
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
N-(2-ethoxyphenyl)morpholine-4-carbothioamide
CID 3863223
ethane;(2-methoxyphenyl)urea
CID 143063924

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide (CID 3848374) is N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide is COc1ccccc1NC(=S)N1COCC1(C)C.
What is the InChIKey of N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide?
The InChIKey is CJXKQGLQUZSHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2)8-17-9-15(13)12(18)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H,14,18).
What are the key properties of N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide?
N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 3848374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).