[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C18H17N3O3S2 — CID 8765438

IUPAC[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1c(C)cc(SC#N)cc1C
InChIInChI=1S/C18H17N3O3S2/c1-11-7-13(26-10-19)8-12(2)16(11)21-15(22)9-24-18(23)14-5-4-6-20-17(14)25-3/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyNMIZHXJWQJTSEE-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.79
Rot. Bonds6

About [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765438) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765438
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1c(C)cc(SC#N)cc1C
InChIInChI=1S/C18H17N3O3S2/c1-11-7-13(26-10-19)8-12(2)16(11)21-15(22)9-24-18(23)14-5-4-6-20-17(14)25-3/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyNMIZHXJWQJTSEE-UHFFFAOYSA-N
XLogP3.79
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572755
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980728
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572724
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572664
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765097
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764900
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803041
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572697
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate
CID 7790460
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765438) is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1c(C)cc(SC#N)cc1C.
What is the InChIKey of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is NMIZHXJWQJTSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-11-7-13(26-10-19)8-12(2)16(11)21-15(22)9-24-18(23)14-5-4-6-20-17(14)25-3/h4-8H,9H2,1-3H3,(H,21,22).
What are the key properties of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 387.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).