[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate

C18H15FN2O3S — CID 8590404

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)Cc1cccc(F)c1
InChIInChI=1S/C18H15FN2O3S/c1-12-7-15(25-11-20)5-6-16(12)21-17(22)10-24-18(23)9-13-3-2-4-14(19)8-13/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyGNRSLPVRTLSDFG-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.43
Rot. Bonds6

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate (PubChem CID 8590404) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
PubChem CID8590404
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)Cc1cccc(F)c1
InChIInChI=1S/C18H15FN2O3S/c1-12-7-15(25-11-20)5-6-16(12)21-17(22)10-24-18(23)9-13-3-2-4-14(19)8-13/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyGNRSLPVRTLSDFG-UHFFFAOYSA-N
XLogP3.43
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589809
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590501
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 71820754
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838462
2-(3-fluorophenyl)-N-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]acetamide
CID 131926451
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736405
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013449
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822788

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate (CID 8590404) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate is Cc1cc(SC#N)ccc1NC(=O)COC(=O)Cc1cccc(F)c1.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The InChIKey is GNRSLPVRTLSDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-12-7-15(25-11-20)5-6-16(12)21-17(22)10-24-18(23)9-13-3-2-4-14(19)8-13/h2-8H,9-10H2,1H3,(H,21,22).
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate has a molecular weight of 358.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 8590404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).