1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

C15H16N4S — CID 5465925

IUPAC1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccn1
InChIInChI=1S/C15H16N4S/c1-11-6-5-7-13(10-11)17-15(20)19-18-12(2)14-8-3-4-9-16-14/h3-10H,1-2H3,(H2,17,19,20)/b18-12+
InChIKeyANJKHGQGRYJRCY-LDADJPATSA-N
MW284.39 g/mol
LogP3.10
Rot. Bonds3

About 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea (PubChem CID 5465925) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
PubChem CID5465925
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccn1
InChIInChI=1S/C15H16N4S/c1-11-6-5-7-13(10-11)17-15(20)19-18-12(2)14-8-3-4-9-16-14/h3-10H,1-2H3,(H2,17,19,20)/b18-12+
InChIKeyANJKHGQGRYJRCY-LDADJPATSA-N
XLogP3.10
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.10
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea (CID 5465925) is 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea is C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccn1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The InChIKey is ANJKHGQGRYJRCY-LDADJPATSA-N. The full InChI is InChI=1S/C15H16N4S/c1-11-6-5-7-13(10-11)17-15(20)19-18-12(2)14-8-3-4-9-16-14/h3-10H,1-2H3,(H2,17,19,20)/b18-12+.
What are the key properties of 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea has a molecular weight of 284.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea is sourced from PubChem (CID 5465925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).