[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea

C8H7Cl2N3S — CID 7245305

IUPAC[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C8H7Cl2N3S/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+
InChIKeyJWTQZQFPOKSWPZ-UUILKARUSA-N
MW248.14 g/mol
LogP2.16
Rot. Bonds2

About [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea

[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea (PubChem CID 7245305) has the molecular formula C8H7Cl2N3S and a molecular weight of 248.14 g/mol. Its IUPAC name is [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
PubChem CID7245305
Molecular FormulaC8H7Cl2N3S
Molecular Weight248.14 g/mol
Exact Mass246.97
IUPAC Name[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C8H7Cl2N3S/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+
InChIKeyJWTQZQFPOKSWPZ-UUILKARUSA-N
XLogP2.16
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-(2,6-dichlorophenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea (CID 7245305) is [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea?
The InChIKey is JWTQZQFPOKSWPZ-UUILKARUSA-N. The full InChI is InChI=1S/C8H7Cl2N3S/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+.
What are the key properties of [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea?
[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea has a molecular weight of 248.14 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,6-dichlorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 7245305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).