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

C16H21N3O3S — CID 9175722

IUPAC1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C(/C)c1cc2cccc(OC)c2o1
InChIInChI=1S/C16H21N3O3S/c1-10(9-20-3)17-16(23)19-18-11(2)14-8-12-6-5-7-13(21-4)15(12)22-14/h5-8,10H,9H2,1-4H3,(H2,17,19,23)/b18-11-/t10-/m0/s1
InChIKeyNHBVNGCWZOECNH-NRKMXEHJSA-N
MW335.43 g/mol
LogP2.66
Rot. Bonds6

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

1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175722) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9175722
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C(/C)c1cc2cccc(OC)c2o1
InChIInChI=1S/C16H21N3O3S/c1-10(9-20-3)17-16(23)19-18-11(2)14-8-12-6-5-7-13(21-4)15(12)22-14/h5-8,10H,9H2,1-4H3,(H2,17,19,23)/b18-11-/t10-/m0/s1
InChIKeyNHBVNGCWZOECNH-NRKMXEHJSA-N
XLogP2.66
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.66
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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Related Compounds

1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175726
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256403
1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea
CID 75362093
N-[1-(7-methoxy-1-benzofuran-2-yl)ethylidene]hydroxylamine
CID 1489109
1-[(Z)-[(2Z)-1-(7-methoxy-1-benzofuran-2-yl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 162740797
1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175613
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175980
2-(2-cyanophenoxy)-N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]acetamide
CID 9467525
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
7-methoxy-N-[1-[4-(2-methoxyethylsulfanyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 86889000
(E)-1-(7-methoxy-1-benzofuran-2-yl)-2-methyl-N-prop-1-en-2-yloxybutan-1-imine
CID 142029441
N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463204

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9175722) is 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C(/C)c1cc2cccc(OC)c2o1.
What is the InChIKey of 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is NHBVNGCWZOECNH-NRKMXEHJSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10(9-20-3)17-16(23)19-18-11(2)14-8-12-6-5-7-13(21-4)15(12)22-14/h5-8,10H,9H2,1-4H3,(H2,17,19,23)/b18-11-/t10-/m0/s1.
What are the key properties of 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 335.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).