1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea

C18H18N4O3S — CID 137105780

IUPAC1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea
SMILESC[C@@H](/C(=N\NC(=S)NN)c1ccc(O)cc1)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C18H18N4O3S/c1-10(16-13-4-2-3-5-14(13)17(24)25-16)15(21-22-18(26)20-19)11-6-8-12(23)9-7-11/h2-10,16,23H,19H2,1H3,(H2,20,22,26)/b21-15+/t10-,16-/m0/s1
InChIKeyMEVYVUAXTUXRPC-RLNVBTCLSA-N
MW370.43 g/mol
LogP1.98
Rot. Bonds4

About 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea

1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea (PubChem CID 137105780) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea.

Molecular Properties

Compound Name1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea
PubChem CID137105780
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea
SMILESC[C@@H](/C(=N\NC(=S)NN)c1ccc(O)cc1)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C18H18N4O3S/c1-10(16-13-4-2-3-5-14(13)17(24)25-16)15(21-22-18(26)20-19)11-6-8-12(23)9-7-11/h2-10,16,23H,19H2,1H3,(H2,20,22,26)/b21-15+/t10-,16-/m0/s1
InChIKeyMEVYVUAXTUXRPC-RLNVBTCLSA-N
XLogP1.98
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea?
The IUPAC name of 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea (CID 137105780) is 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea.
What is the SMILES notation for 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea?
The canonical SMILES for 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea is C[C@@H](/C(=N\NC(=S)NN)c1ccc(O)cc1)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea?
The InChIKey is MEVYVUAXTUXRPC-RLNVBTCLSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-10(16-13-4-2-3-5-14(13)17(24)25-16)15(21-22-18(26)20-19)11-6-8-12(23)9-7-11/h2-10,16,23H,19H2,1H3,(H2,20,22,26)/b21-15+/t10-,16-/m0/s1.
What are the key properties of 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea?
1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea has a molecular weight of 370.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]thiourea is sourced from PubChem (CID 137105780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).