(E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide

C10H9ClN2S — CID 89320752

IUPAC(E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide
SMILES[H]/N=C(N)/C(Cl)=C\C(=S)c1ccccc1
InChIInChI=1S/C10H9ClN2S/c11-8(10(12)13)6-9(14)7-4-2-1-3-5-7/h1-6H,(H3,12,13)/b8-6+
InChIKeyVKFSPBVJEASHPG-SOFGYWHQSA-N
MW224.72 g/mol
LogP2.46
Rot. Bonds3

About (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide

(E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide (PubChem CID 89320752) has the molecular formula C10H9ClN2S and a molecular weight of 224.72 g/mol. Its IUPAC name is (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide.

Molecular Properties

Compound Name(E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide
PubChem CID89320752
Molecular FormulaC10H9ClN2S
Molecular Weight224.72 g/mol
Exact Mass224.02
IUPAC Name(E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide
SMILES[H]/N=C(N)/C(Cl)=C\C(=S)c1ccccc1
InChIInChI=1S/C10H9ClN2S/c11-8(10(12)13)6-9(14)7-4-2-1-3-5-7/h1-6H,(H3,12,13)/b8-6+
InChIKeyVKFSPBVJEASHPG-SOFGYWHQSA-N
XLogP2.46
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-4-phenyl-4-sulfanylidenebut-2-enimidamide?
The IUPAC name of (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide (CID 89320752) is (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide.
What is the SMILES notation for (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide?
The canonical SMILES for (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide is [H]/N=C(N)/C(Cl)=C\C(=S)c1ccccc1.
What is the InChIKey of (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide?
The InChIKey is VKFSPBVJEASHPG-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H9ClN2S/c11-8(10(12)13)6-9(14)7-4-2-1-3-5-7/h1-6H,(H3,12,13)/b8-6+.
What are the key properties of (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide?
(E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide has a molecular weight of 224.72 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-4-phenyl-4-sulfanylidenebut-2-enimidamide is sourced from PubChem (CID 89320752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).