2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide

C21H28N2O2S2 — CID 19911927

IUPAC2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide
SMILESCCSc1cccc(OC)c1C(=S)Nc1cc(C2(C(C)C)CCCC2)no1
InChIInChI=1S/C21H28N2O2S2/c1-5-27-16-10-8-9-15(24-4)19(16)20(26)22-18-13-17(23-25-18)21(14(2)3)11-6-7-12-21/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,22,26)
InChIKeyALAQBQFLUMTBKU-UHFFFAOYSA-N
MW404.60 g/mol
LogP6.05
Rot. Bonds7

About 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide

2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide (PubChem CID 19911927) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide
PubChem CID19911927
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide
SMILESCCSc1cccc(OC)c1C(=S)Nc1cc(C2(C(C)C)CCCC2)no1
InChIInChI=1S/C21H28N2O2S2/c1-5-27-16-10-8-9-15(24-4)19(16)20(26)22-18-13-17(23-25-18)21(14(2)3)11-6-7-12-21/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,22,26)
InChIKeyALAQBQFLUMTBKU-UHFFFAOYSA-N
XLogP6.05
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The IUPAC name of 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide (CID 19911927) is 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide.
What is the SMILES notation for 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The canonical SMILES for 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide is CCSc1cccc(OC)c1C(=S)Nc1cc(C2(C(C)C)CCCC2)no1.
What is the InChIKey of 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The InChIKey is ALAQBQFLUMTBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-5-27-16-10-8-9-15(24-4)19(16)20(26)22-18-13-17(23-25-18)21(14(2)3)11-6-7-12-21/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,22,26).
What are the key properties of 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide?
2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide has a molecular weight of 404.60 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-methoxy-N-[3-(1-propan-2-ylcyclopentyl)-1,2-oxazol-5-yl]benzenecarbothioamide is sourced from PubChem (CID 19911927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).