1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea

C16H15N3OS — CID 9071713

IUPAC1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C(/C)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C16H15N3OS/c1-10(18-19-16(21)17-2)15-9-13-12-6-4-3-5-11(12)7-8-14(13)20-15/h3-9H,1-2H3,(H2,17,19,21)/b18-10-
InChIKeyJTHDCHUJQXGHAJ-ZDLGFXPLSA-N
MW297.38 g/mol
LogP3.40
Rot. Bonds2

About 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea

1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea (PubChem CID 9071713) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea
PubChem CID9071713
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C(/C)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C16H15N3OS/c1-10(18-19-16(21)17-2)15-9-13-12-6-4-3-5-11(12)7-8-14(13)20-15/h3-9H,1-2H3,(H2,17,19,21)/b18-10-
InChIKeyJTHDCHUJQXGHAJ-ZDLGFXPLSA-N
XLogP3.40
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-amino-N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]benzamide
CID 9070813
N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030155
2-amino-N-(1-benzo[e][1]benzofuran-2-ylethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 71899021
2-amino-N-[(E)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 97002774
N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463234
2-[(2Z)-2-(1-benzo[e][1]benzofuran-2-ylethylidene)hydrazinyl]-3-ethylquinazolin-4-one
CID 8983920
methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate
CID 11473345
N,N-dimethylbenzo[e][1]benzofuran-2-carboxamide
CID 2990859
[(Z)-1-dibenzofuran-2-ylethylideneamino]thiourea
CID 165411735
[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea
CID 5181672
1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3386782
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea (CID 9071713) is 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea is CNC(=S)N/N=C(/C)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea?
The InChIKey is JTHDCHUJQXGHAJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10(18-19-16(21)17-2)15-9-13-12-6-4-3-5-11(12)7-8-14(13)20-15/h3-9H,1-2H3,(H2,17,19,21)/b18-10-.
What are the key properties of 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea?
1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea has a molecular weight of 297.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea is sourced from PubChem (CID 9071713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).