benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride

C15H14ClF3N2S — CID 45260364

IUPACbenzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N\c1ccc(C(F)(F)F)cc1)SCc1ccccc1
InChIInChI=1S/C15H13F3N2S.ClH/c16-15(17,18)12-6-8-13(9-7-12)20-14(19)21-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H2,19,20);1H
InChIKeyCIDKFQITXKHLIK-UHFFFAOYSA-N
MW346.81 g/mol
LogP5.01
Rot. Bonds3

About benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride

benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride (PubChem CID 45260364) has the molecular formula C15H14ClF3N2S and a molecular weight of 346.81 g/mol. Its IUPAC name is benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Namebenzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
PubChem CID45260364
Molecular FormulaC15H14ClF3N2S
Molecular Weight346.81 g/mol
Exact Mass346.05
IUPAC Namebenzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N\c1ccc(C(F)(F)F)cc1)SCc1ccccc1
InChIInChI=1S/C15H13F3N2S.ClH/c16-15(17,18)12-6-8-13(9-7-12)20-14(19)21-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H2,19,20);1H
InChIKeyCIDKFQITXKHLIK-UHFFFAOYSA-N
XLogP5.01
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.81
LogP ≤ 55.01
H-Bond Donors ≤ 51
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 benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride?
The IUPAC name of benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride (CID 45260364) is benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride?
The canonical SMILES for benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride is Cl.N/C(=N\c1ccc(C(F)(F)F)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride?
The InChIKey is CIDKFQITXKHLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S.ClH/c16-15(17,18)12-6-8-13(9-7-12)20-14(19)21-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H2,19,20);1H.
What are the key properties of benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride?
benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride has a molecular weight of 346.81 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 45260364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).