3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione

C17H12BrF3N4S — CID 154733167

IUPAC3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione
SMILESCc1ccc(N2C(c3ccc(Br)cc3)=NNC(=S)N=C2C(F)(F)F)cc1
InChIInChI=1S/C17H12BrF3N4S/c1-10-2-8-13(9-3-10)25-14(11-4-6-12(18)7-5-11)23-24-16(26)22-15(25)17(19,20)21/h2-9H,1H3,(H,24,26)
InChIKeySZBCBZFLYHAJKE-UHFFFAOYSA-N
MW441.28 g/mol
LogP4.77
Rot. Bonds2

About 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione

3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione (PubChem CID 154733167) has the molecular formula C17H12BrF3N4S and a molecular weight of 441.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione
PubChem CID154733167
Molecular FormulaC17H12BrF3N4S
Molecular Weight441.28 g/mol
Exact Mass439.99
IUPAC Name3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione
SMILESCc1ccc(N2C(c3ccc(Br)cc3)=NNC(=S)N=C2C(F)(F)F)cc1
InChIInChI=1S/C17H12BrF3N4S/c1-10-2-8-13(9-3-10)25-14(11-4-6-12(18)7-5-11)23-24-16(26)22-15(25)17(19,20)21/h2-9H,1H3,(H,24,26)
InChIKeySZBCBZFLYHAJKE-UHFFFAOYSA-N
XLogP4.77
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione?
The IUPAC name of 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione (CID 154733167) is 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione.
What is the SMILES notation for 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione?
The canonical SMILES for 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione is Cc1ccc(N2C(c3ccc(Br)cc3)=NNC(=S)N=C2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione?
The InChIKey is SZBCBZFLYHAJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N4S/c1-10-2-8-13(9-3-10)25-14(11-4-6-12(18)7-5-11)23-24-16(26)22-15(25)17(19,20)21/h2-9H,1H3,(H,24,26).
What are the key properties of 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione?
3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione has a molecular weight of 441.28 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(4-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4,6-tetrazepine-7-thione is sourced from PubChem (CID 154733167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).