1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea

C19H19N3OS — CID 3386782

IUPAC1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCC(=NNC(=S)Nc1cccc(C)c1C)c1cc2ccccc2o1
InChIInChI=1S/C19H19N3OS/c1-12-7-6-9-16(13(12)2)20-19(24)22-21-14(3)18-11-15-8-4-5-10-17(15)23-18/h4-11H,1-3H3,(H2,20,22,24)
InChIKeyNCUDQEKPDIVCCC-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.76
Rot. Bonds3

About 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea

1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 3386782) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID3386782
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCC(=NNC(=S)Nc1cccc(C)c1C)c1cc2ccccc2o1
InChIInChI=1S/C19H19N3OS/c1-12-7-6-9-16(13(12)2)20-19(24)22-21-14(3)18-11-15-8-4-5-10-17(15)23-18/h4-11H,1-3H3,(H2,20,22,24)
InChIKeyNCUDQEKPDIVCCC-UHFFFAOYSA-N
XLogP4.76
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.76
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

1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3919934
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934238
1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
CID 18206200
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013735
N-[1-(1-benzofuran-2-yl)ethylideneamino]-4-fluorobenzamide
CID 3509518
N-[1-(1-benzofuran-2-yl)ethylideneamino]-2-(2-methoxyanilino)acetamide
CID 4600843
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-5-bromofuran-2-carboxamide
CID 6149535
1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea
CID 9071713
5-amino-N-(2,3-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 61090937

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea (CID 3386782) is 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea is CC(=NNC(=S)Nc1cccc(C)c1C)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is NCUDQEKPDIVCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-12-7-6-9-16(13(12)2)20-19(24)22-21-14(3)18-11-15-8-4-5-10-17(15)23-18/h4-11H,1-3H3,(H2,20,22,24).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea?
1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 337.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 3386782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).