1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C17H23N3O3S — CID 9175726

IUPAC1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCCOc1cccc2cc(/C(C)=N\NC(=S)N[C@@H](C)COC)oc12
InChIInChI=1S/C17H23N3O3S/c1-5-22-14-8-6-7-13-9-15(23-16(13)14)12(3)19-20-17(24)18-11(2)10-21-4/h6-9,11H,5,10H2,1-4H3,(H2,18,20,24)/b19-12-/t11-/m0/s1
InChIKeyBFUFTRLSITVLMC-FGXTZJSVSA-N
MW349.46 g/mol
LogP3.05
Rot. Bonds7

About 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175726) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9175726
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCCOc1cccc2cc(/C(C)=N\NC(=S)N[C@@H](C)COC)oc12
InChIInChI=1S/C17H23N3O3S/c1-5-22-14-8-6-7-13-9-15(23-16(13)14)12(3)19-20-17(24)18-11(2)10-21-4/h6-9,11H,5,10H2,1-4H3,(H2,18,20,24)/b19-12-/t11-/m0/s1
InChIKeyBFUFTRLSITVLMC-FGXTZJSVSA-N
XLogP3.05
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9175726) is 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is CCOc1cccc2cc(/C(C)=N\NC(=S)N[C@@H](C)COC)oc12.
What is the InChIKey of 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is BFUFTRLSITVLMC-FGXTZJSVSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-22-14-8-6-7-13-9-15(23-16(13)14)12(3)19-20-17(24)18-11(2)10-21-4/h6-9,11H,5,10H2,1-4H3,(H2,18,20,24)/b19-12-/t11-/m0/s1.
What are the key properties of 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 349.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).