1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea

C16H15N3S2 — CID 90675432

IUPAC1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea
SMILESS=C(N/N=C/C=C/C=C/c1cccs1)Nc1ccccc1
InChIInChI=1S/C16H15N3S2/c20-16(18-14-8-3-1-4-9-14)19-17-12-6-2-5-10-15-11-7-13-21-15/h1-13H,(H2,18,19,20)/b6-2+,10-5+,17-12+
InChIKeyPOHWOFSNXFHXQJ-XCKSINOYSA-N
MW313.45 g/mol
LogP4.29
Rot. Bonds5

About 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea

1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea (PubChem CID 90675432) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea
PubChem CID90675432
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea
SMILESS=C(N/N=C/C=C/C=C/c1cccs1)Nc1ccccc1
InChIInChI=1S/C16H15N3S2/c20-16(18-14-8-3-1-4-9-14)19-17-12-6-2-5-10-15-11-7-13-21-15/h1-13H,(H2,18,19,20)/b6-2+,10-5+,17-12+
InChIKeyPOHWOFSNXFHXQJ-XCKSINOYSA-N
XLogP4.29
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.29
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea (CID 90675432) is 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea is S=C(N/N=C/C=C/C=C/c1cccs1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea?
The InChIKey is POHWOFSNXFHXQJ-XCKSINOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c20-16(18-14-8-3-1-4-9-14)19-17-12-6-2-5-10-15-11-7-13-21-15/h1-13H,(H2,18,19,20)/b6-2+,10-5+,17-12+.
What are the key properties of 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea?
1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea has a molecular weight of 313.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea is sourced from PubChem (CID 90675432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).