1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea

C17H19N3S — CID 53358421

IUPAC1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea
SMILESCC/C(=N\NC(=S)Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H19N3S/c1-3-16(14-11-9-13(2)10-12-14)19-20-17(21)18-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H2,18,20,21)/b19-16+
InChIKeyYCLWASBWKZUTSE-KNTRCKAVSA-N
MW297.43 g/mol
LogP4.10
Rot. Bonds4

About 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea

1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea (PubChem CID 53358421) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea
PubChem CID53358421
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea
SMILESCC/C(=N\NC(=S)Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H19N3S/c1-3-16(14-11-9-13(2)10-12-14)19-20-17(21)18-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H2,18,20,21)/b19-16+
InChIKeyYCLWASBWKZUTSE-KNTRCKAVSA-N
XLogP4.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea (CID 53358421) is 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea is CC/C(=N\NC(=S)Nc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea?
The InChIKey is YCLWASBWKZUTSE-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H19N3S/c1-3-16(14-11-9-13(2)10-12-14)19-20-17(21)18-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H2,18,20,21)/b19-16+.
What are the key properties of 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea?
1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea has a molecular weight of 297.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-methylphenyl)propylideneamino]-3-phenylthiourea is sourced from PubChem (CID 53358421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).