(2-bromophenyl)methyl carbamimidothioate

C8H9BrN2S — CID 8830113

IUPAC(2-bromophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1Br
InChIInChI=1S/C8H9BrN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyQKGCNDUPXQUAPW-UHFFFAOYSA-N
MW245.15 g/mol
LogP2.58
Rot. Bonds2

About (2-bromophenyl)methyl carbamimidothioate

(2-bromophenyl)methyl carbamimidothioate (PubChem CID 8830113) has the molecular formula C8H9BrN2S and a molecular weight of 245.15 g/mol. Its IUPAC name is (2-bromophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(2-bromophenyl)methyl carbamimidothioate
PubChem CID8830113
Molecular FormulaC8H9BrN2S
Molecular Weight245.15 g/mol
Exact Mass243.97
IUPAC Name(2-bromophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1Br
InChIInChI=1S/C8H9BrN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyQKGCNDUPXQUAPW-UHFFFAOYSA-N
XLogP2.58
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 52.58
H-Bond Donors ≤ 52
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 (2-bromophenyl)methyl carbamimidothioate?
The IUPAC name of (2-bromophenyl)methyl carbamimidothioate (CID 8830113) is (2-bromophenyl)methyl carbamimidothioate.
What is the SMILES notation for (2-bromophenyl)methyl carbamimidothioate?
The canonical SMILES for (2-bromophenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl carbamimidothioate?
The InChIKey is QKGCNDUPXQUAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11).
What are the key properties of (2-bromophenyl)methyl carbamimidothioate?
(2-bromophenyl)methyl carbamimidothioate has a molecular weight of 245.15 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl carbamimidothioate is sourced from PubChem (CID 8830113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).