[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea

C15H15N3OS — CID 10517257

IUPAC[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea
SMILESCc1ccc(Sc2ccc(/C=N/NC(N)=O)cc2)cc1
InChIInChI=1S/C15H15N3OS/c1-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)10-17-18-15(16)19/h2-10H,1H3,(H3,16,18,19)/b17-10+
InChIKeyQKHHNTODWRRCQH-LICLKQGHSA-N
MW285.37 g/mol
LogP3.15
Rot. Bonds4

About [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea

[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea (PubChem CID 10517257) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea
PubChem CID10517257
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea
SMILESCc1ccc(Sc2ccc(/C=N/NC(N)=O)cc2)cc1
InChIInChI=1S/C15H15N3OS/c1-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)10-17-18-15(16)19/h2-10H,1H3,(H3,16,18,19)/b17-10+
InChIKeyQKHHNTODWRRCQH-LICLKQGHSA-N
XLogP3.15
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.15
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea?
The IUPAC name of [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea (CID 10517257) is [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea is Cc1ccc(Sc2ccc(/C=N/NC(N)=O)cc2)cc1.
What is the InChIKey of [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea?
The InChIKey is QKHHNTODWRRCQH-LICLKQGHSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)10-17-18-15(16)19/h2-10H,1H3,(H3,16,18,19)/b17-10+.
What are the key properties of [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea?
[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea has a molecular weight of 285.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]urea is sourced from PubChem (CID 10517257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).