(1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine

C13H20ClN5S — CID 134119147

IUPAC(1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine
SMILESCCSc1ccc(N/C(N)=N/C(N)=N/C(C)C)cc1Cl
InChIInChI=1S/C13H20ClN5S/c1-4-20-11-6-5-9(7-10(11)14)18-13(16)19-12(15)17-8(2)3/h5-8H,4H2,1-3H3,(H5,15,16,17,18,19)
InChIKeyBRIPEAHVOPLIIR-UHFFFAOYSA-N
MW313.86 g/mol
LogP2.90
Rot. Bonds4

About (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine

(1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine (PubChem CID 134119147) has the molecular formula C13H20ClN5S and a molecular weight of 313.86 g/mol. Its IUPAC name is (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine
PubChem CID134119147
Molecular FormulaC13H20ClN5S
Molecular Weight313.86 g/mol
Exact Mass313.11
IUPAC Name(1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine
SMILESCCSc1ccc(N/C(N)=N/C(N)=N/C(C)C)cc1Cl
InChIInChI=1S/C13H20ClN5S/c1-4-20-11-6-5-9(7-10(11)14)18-13(16)19-12(15)17-8(2)3/h5-8H,4H2,1-3H3,(H5,15,16,17,18,19)
InChIKeyBRIPEAHVOPLIIR-UHFFFAOYSA-N
XLogP2.90
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.86
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine?
The IUPAC name of (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine (CID 134119147) is (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine is CCSc1ccc(N/C(N)=N/C(N)=N/C(C)C)cc1Cl.
What is the InChIKey of (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine?
The InChIKey is BRIPEAHVOPLIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5S/c1-4-20-11-6-5-9(7-10(11)14)18-13(16)19-12(15)17-8(2)3/h5-8H,4H2,1-3H3,(H5,15,16,17,18,19).
What are the key properties of (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine?
(1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine has a molecular weight of 313.86 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-(3-chloro-4-ethylsulfanylanilino)methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 134119147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).