[(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea

C9H11N3O2S2 — CID 5355167

IUPAC[(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea
SMILESCS(=O)(=O)c1ccc(/C=N\NC(N)=S)cc1
InChIInChI=1S/C9H11N3O2S2/c1-16(13,14)8-4-2-7(3-5-8)6-11-12-9(10)15/h2-6H,1H3,(H3,10,12,15)/b11-6-
InChIKeyWJYQUHHWXXMQPO-WDZFZDKYSA-N
MW257.34 g/mol
LogP0.26
Rot. Bonds3

About [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea

[(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea (PubChem CID 5355167) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea
PubChem CID5355167
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC Name[(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea
SMILESCS(=O)(=O)c1ccc(/C=N\NC(N)=S)cc1
InChIInChI=1S/C9H11N3O2S2/c1-16(13,14)8-4-2-7(3-5-8)6-11-12-9(10)15/h2-6H,1H3,(H3,10,12,15)/b11-6-
InChIKeyWJYQUHHWXXMQPO-WDZFZDKYSA-N
XLogP0.26
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea (CID 5355167) is [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea is CS(=O)(=O)c1ccc(/C=N\NC(N)=S)cc1.
What is the InChIKey of [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea?
The InChIKey is WJYQUHHWXXMQPO-WDZFZDKYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-16(13,14)8-4-2-7(3-5-8)6-11-12-9(10)15/h2-6H,1H3,(H3,10,12,15)/b11-6-.
What are the key properties of [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea?
[(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea has a molecular weight of 257.34 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5355167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).