(E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea

C7H6Cl2N4S — CID 5483266

IUPAC(E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea
SMILESNC(=S)/N=N/Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H6Cl2N4S/c8-5-2-1-4(3-6(5)9)11-13-12-7(10)14/h1-3H,(H3,10,11,12,14)
InChIKeyBOQUJWASRWDQOS-UHFFFAOYSA-N
MW249.13 g/mol
LogP3.02
Rot. Bonds2

About (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea

(E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea (PubChem CID 5483266) has the molecular formula C7H6Cl2N4S and a molecular weight of 249.13 g/mol. Its IUPAC name is (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea.

Molecular Properties

Compound Name(E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea
PubChem CID5483266
Molecular FormulaC7H6Cl2N4S
Molecular Weight249.13 g/mol
Exact Mass247.97
IUPAC Name(E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea
SMILESNC(=S)/N=N/Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H6Cl2N4S/c8-5-2-1-4(3-6(5)9)11-13-12-7(10)14/h1-3H,(H3,10,11,12,14)
InChIKeyBOQUJWASRWDQOS-UHFFFAOYSA-N
XLogP3.02
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea?
The IUPAC name of (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea (CID 5483266) is (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea.
What is the SMILES notation for (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea?
The canonical SMILES for (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea is NC(=S)/N=N/Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea?
The InChIKey is BOQUJWASRWDQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N4S/c8-5-2-1-4(3-6(5)9)11-13-12-7(10)14/h1-3H,(H3,10,11,12,14).
What are the key properties of (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea?
(E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea has a molecular weight of 249.13 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(3,4-dichlorophenyl)hydrazinylidene]thiourea is sourced from PubChem (CID 5483266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).