[5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate

C17H15BrF3N3OS — CID 138574578

IUPAC[5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Br)ccc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15BrF3N3OS/c18-13-5-6-14(11(7-13)9-26-16(22)23)15(25)24-8-10-1-3-12(4-2-10)17(19,20)21/h1-7H,8-9H2,(H3,22,23)(H,24,25)
InChIKeyXLOGGCVTMHKXGB-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.52
Rot. Bonds5

About [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate

[5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate (PubChem CID 138574578) has the molecular formula C17H15BrF3N3OS and a molecular weight of 446.29 g/mol. Its IUPAC name is [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate
PubChem CID138574578
Molecular FormulaC17H15BrF3N3OS
Molecular Weight446.29 g/mol
Exact Mass445.01
IUPAC Name[5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Br)ccc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15BrF3N3OS/c18-13-5-6-14(11(7-13)9-26-16(22)23)15(25)24-8-10-1-3-12(4-2-10)17(19,20)21/h1-7H,8-9H2,(H3,22,23)(H,24,25)
InChIKeyXLOGGCVTMHKXGB-UHFFFAOYSA-N
XLogP4.52
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate?
The IUPAC name of [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate (CID 138574578) is [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate.
What is the SMILES notation for [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate?
The canonical SMILES for [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(Br)ccc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate?
The InChIKey is XLOGGCVTMHKXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N3OS/c18-13-5-6-14(11(7-13)9-26-16(22)23)15(25)24-8-10-1-3-12(4-2-10)17(19,20)21/h1-7H,8-9H2,(H3,22,23)(H,24,25).
What are the key properties of [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate?
[5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate has a molecular weight of 446.29 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate is sourced from PubChem (CID 138574578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).