[(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea

C10H13N3S2 — CID 127030663

IUPAC[(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea
SMILESCc1ccccc1SC/C=N/NC(N)=S
InChIInChI=1S/C10H13N3S2/c1-8-4-2-3-5-9(8)15-7-6-12-13-10(11)14/h2-6H,7H2,1H3,(H3,11,13,14)/b12-6+
InChIKeyQHPJVKAAEUAFJQ-WUXMJOGZSA-N
MW239.37 g/mol
LogP1.91
Rot. Bonds4

About [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea

[(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea (PubChem CID 127030663) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea
PubChem CID127030663
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name[(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea
SMILESCc1ccccc1SC/C=N/NC(N)=S
InChIInChI=1S/C10H13N3S2/c1-8-4-2-3-5-9(8)15-7-6-12-13-10(11)14/h2-6H,7H2,1H3,(H3,11,13,14)/b12-6+
InChIKeyQHPJVKAAEUAFJQ-WUXMJOGZSA-N
XLogP1.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 51.91
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 [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea?
The IUPAC name of [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea (CID 127030663) is [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea.
What is the SMILES notation for [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea?
The canonical SMILES for [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea is Cc1ccccc1SC/C=N/NC(N)=S.
What is the InChIKey of [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea?
The InChIKey is QHPJVKAAEUAFJQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-8-4-2-3-5-9(8)15-7-6-12-13-10(11)14/h2-6H,7H2,1H3,(H3,11,13,14)/b12-6+.
What are the key properties of [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea?
[(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea has a molecular weight of 239.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea is sourced from PubChem (CID 127030663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).