(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide

C8H8BrF3N2S — CID 75360621

IUPAC(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1cc(F)c(F)cc1F
InChIInChI=1S/C8H7F3N2S.BrH/c9-5-2-7(11)6(10)1-4(5)3-14-8(12)13;/h1-2H,3H2,(H3,12,13);1H
InChIKeyZQORVFBLFAOXIK-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.81
Rot. Bonds2

About (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide

(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide (PubChem CID 75360621) has the molecular formula C8H8BrF3N2S and a molecular weight of 301.13 g/mol. Its IUPAC name is (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
PubChem CID75360621
Molecular FormulaC8H8BrF3N2S
Molecular Weight301.13 g/mol
Exact Mass299.95
IUPAC Name(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1cc(F)c(F)cc1F
InChIInChI=1S/C8H7F3N2S.BrH/c9-5-2-7(11)6(10)1-4(5)3-14-8(12)13;/h1-2H,3H2,(H3,12,13);1H
InChIKeyZQORVFBLFAOXIK-UHFFFAOYSA-N
XLogP2.81
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide?
The IUPAC name of (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide (CID 75360621) is (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide?
The canonical SMILES for (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1cc(F)c(F)cc1F.
What is the InChIKey of (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide?
The InChIKey is ZQORVFBLFAOXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S.BrH/c9-5-2-7(11)6(10)1-4(5)3-14-8(12)13;/h1-2H,3H2,(H3,12,13);1H.
What are the key properties of (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide?
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide has a molecular weight of 301.13 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 75360621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).