[(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea

C8H7ClN4O2S — CID 6861645

IUPAC[(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C8H7ClN4O2S/c9-7-2-1-6(13(14)15)3-5(7)4-11-12-8(10)16/h1-4H,(H3,10,12,16)/b11-4+
InChIKeyWWIODQCZVWJPED-NYYWCZLTSA-N
MW258.69 g/mol
LogP1.42
Rot. Bonds3

About [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea

[(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 6861645) has the molecular formula C8H7ClN4O2S and a molecular weight of 258.69 g/mol. Its IUPAC name is [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea
PubChem CID6861645
Molecular FormulaC8H7ClN4O2S
Molecular Weight258.69 g/mol
Exact Mass258.00
IUPAC Name[(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C8H7ClN4O2S/c9-7-2-1-6(13(14)15)3-5(7)4-11-12-8(10)16/h1-4H,(H3,10,12,16)/b11-4+
InChIKeyWWIODQCZVWJPED-NYYWCZLTSA-N
XLogP1.42
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_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)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea (CID 6861645) is [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is WWIODQCZVWJPED-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H7ClN4O2S/c9-7-2-1-6(13(14)15)3-5(7)4-11-12-8(10)16/h1-4H,(H3,10,12,16)/b11-4+.
What are the key properties of [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea?
[(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 258.69 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-chloro-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6861645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).