1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea

C17H19N3S — CID 5331621

IUPAC1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea
SMILESCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C17H19N3S/c1-3-16(14-9-5-4-6-10-14)19-20-17(21)18-15-11-7-8-13(2)12-15/h4-12H,3H2,1-2H3,(H2,18,20,21)/b19-16+
InChIKeyYXRSTZXRGIBZBD-KNTRCKAVSA-N
MW297.43 g/mol
LogP4.10
Rot. Bonds4

About 1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea

1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea (PubChem CID 5331621) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea
PubChem CID5331621
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea
SMILESCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C17H19N3S/c1-3-16(14-9-5-4-6-10-14)19-20-17(21)18-15-11-7-8-13(2)12-15/h4-12H,3H2,1-2H3,(H2,18,20,21)/b19-16+
InChIKeyYXRSTZXRGIBZBD-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-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea (CID 5331621) is 1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea is CC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea?
The InChIKey is YXRSTZXRGIBZBD-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H19N3S/c1-3-16(14-9-5-4-6-10-14)19-20-17(21)18-15-11-7-8-13(2)12-15/h4-12H,3H2,1-2H3,(H2,18,20,21)/b19-16+.
What are the key properties of 1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea?
1-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea 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-(3-methylphenyl)-3-[(E)-1-phenylpropylideneamino]thiourea is sourced from PubChem (CID 5331621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).