[[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea

C17H14ClN3O2S — CID 3004264

IUPAC[[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea
SMILESNC(=S)NN=C(CC1OC(=O)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O2S/c18-11-7-5-10(6-8-11)14(20-21-17(19)24)9-15-12-3-1-2-4-13(12)16(22)23-15/h1-8,15H,9H2,(H3,19,21,24)
InChIKeyKQKQPRIUCLJKSG-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.18
Rot. Bonds4

About [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea

[[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea (PubChem CID 3004264) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea.

Molecular Properties

Compound Name[[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea
PubChem CID3004264
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name[[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea
SMILESNC(=S)NN=C(CC1OC(=O)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O2S/c18-11-7-5-10(6-8-11)14(20-21-17(19)24)9-15-12-3-1-2-4-13(12)16(22)23-15/h1-8,15H,9H2,(H3,19,21,24)
InChIKeyKQKQPRIUCLJKSG-UHFFFAOYSA-N
XLogP3.18
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea?
The IUPAC name of [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea (CID 3004264) is [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea.
What is the SMILES notation for [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea?
The canonical SMILES for [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea is NC(=S)NN=C(CC1OC(=O)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea?
The InChIKey is KQKQPRIUCLJKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c18-11-7-5-10(6-8-11)14(20-21-17(19)24)9-15-12-3-1-2-4-13(12)16(22)23-15/h1-8,15H,9H2,(H3,19,21,24).
What are the key properties of [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea?
[[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea has a molecular weight of 359.84 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea is sourced from PubChem (CID 3004264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).