butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate

C15H15ClF3N3S — CID 13476694

IUPACbutyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate
SMILESCCCCS/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
InChIInChI=1S/C15H15ClF3N3S/c1-2-3-8-23-14(22-7-6-20-10-22)21-13-5-4-11(16)9-12(13)15(17,18)19/h4-7,9-10H,2-3,8H2,1H3/b21-14-
InChIKeyOZCLQILHVVFBEU-STZFKDTASA-N
MW361.82 g/mol
LogP5.62
Rot. Bonds4

About butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate

butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate (PubChem CID 13476694) has the molecular formula C15H15ClF3N3S and a molecular weight of 361.82 g/mol. Its IUPAC name is butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate.

Molecular Properties

Compound Namebutyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate
PubChem CID13476694
Molecular FormulaC15H15ClF3N3S
Molecular Weight361.82 g/mol
Exact Mass361.06
IUPAC Namebutyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate
SMILESCCCCS/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
InChIInChI=1S/C15H15ClF3N3S/c1-2-3-8-23-14(22-7-6-20-10-22)21-13-5-4-11(16)9-12(13)15(17,18)19/h4-7,9-10H,2-3,8H2,1H3/b21-14-
InChIKeyOZCLQILHVVFBEU-STZFKDTASA-N
XLogP5.62
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.82
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate?
The IUPAC name of butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate (CID 13476694) is butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate.
What is the SMILES notation for butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate?
The canonical SMILES for butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate is CCCCS/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1.
What is the InChIKey of butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate?
The InChIKey is OZCLQILHVVFBEU-STZFKDTASA-N. The full InChI is InChI=1S/C15H15ClF3N3S/c1-2-3-8-23-14(22-7-6-20-10-22)21-13-5-4-11(16)9-12(13)15(17,18)19/h4-7,9-10H,2-3,8H2,1H3/b21-14-.
What are the key properties of butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate?
butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate has a molecular weight of 361.82 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidothioate is sourced from PubChem (CID 13476694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).