[(E)-1-(4-methylphenyl)ethylideneamino]thiourea

C10H13N3S — CID 7728962

IUPAC[(E)-1-(4-methylphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(C)cc1
InChIInChI=1S/C10H13N3S/c1-7-3-5-9(6-4-7)8(2)12-13-10(11)14/h3-6H,1-2H3,(H3,11,13,14)/b12-8+
InChIKeyCLXMWTWYQLEKAI-XYOKQWHBSA-N
MW207.30 g/mol
LogP1.55
Rot. Bonds2

About [(E)-1-(4-methylphenyl)ethylideneamino]thiourea

[(E)-1-(4-methylphenyl)ethylideneamino]thiourea (PubChem CID 7728962) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is [(E)-1-(4-methylphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(4-methylphenyl)ethylideneamino]thiourea
PubChem CID7728962
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name[(E)-1-(4-methylphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(C)cc1
InChIInChI=1S/C10H13N3S/c1-7-3-5-9(6-4-7)8(2)12-13-10(11)14/h3-6H,1-2H3,(H3,11,13,14)/b12-8+
InChIKeyCLXMWTWYQLEKAI-XYOKQWHBSA-N
XLogP1.55
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.55
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 [(E)-1-(4-methylphenyl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(4-methylphenyl)ethylideneamino]thiourea (CID 7728962) is [(E)-1-(4-methylphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(4-methylphenyl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(4-methylphenyl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1ccc(C)cc1.
What is the InChIKey of [(E)-1-(4-methylphenyl)ethylideneamino]thiourea?
The InChIKey is CLXMWTWYQLEKAI-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H13N3S/c1-7-3-5-9(6-4-7)8(2)12-13-10(11)14/h3-6H,1-2H3,(H3,11,13,14)/b12-8+.
What are the key properties of [(E)-1-(4-methylphenyl)ethylideneamino]thiourea?
[(E)-1-(4-methylphenyl)ethylideneamino]thiourea has a molecular weight of 207.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-methylphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 7728962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).