(2-bromophenyl)methyl N'-aminocarbamimidothioate

C8H10BrN3S — CID 77060781

IUPAC(2-bromophenyl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ccccc1Br
InChIInChI=1S/C8H10BrN3S/c9-7-4-2-1-3-6(7)5-13-8(10)12-11/h1-4H,5,11H2,(H2,10,12)
InChIKeyQALYSNUXGWMJJD-UHFFFAOYSA-N
MW260.16 g/mol
LogP1.87
Rot. Bonds2

About (2-bromophenyl)methyl N'-aminocarbamimidothioate

(2-bromophenyl)methyl N'-aminocarbamimidothioate (PubChem CID 77060781) has the molecular formula C8H10BrN3S and a molecular weight of 260.16 g/mol. Its IUPAC name is (2-bromophenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-bromophenyl)methyl N'-aminocarbamimidothioate
PubChem CID77060781
Molecular FormulaC8H10BrN3S
Molecular Weight260.16 g/mol
Exact Mass258.98
IUPAC Name(2-bromophenyl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ccccc1Br
InChIInChI=1S/C8H10BrN3S/c9-7-4-2-1-3-6(7)5-13-8(10)12-11/h1-4H,5,11H2,(H2,10,12)
InChIKeyQALYSNUXGWMJJD-UHFFFAOYSA-N
XLogP1.87
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776508
(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775867
(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775307
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
quinolin-4-ylmethyl N'-aminocarbamimidothioate
CID 79240810
(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 107120195
(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate
CID 106270613
(5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate
CID 65212303
1-bromo-2-(methylsulfanylmethyl)benzene
CID 4108138
(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 107353670

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (2-bromophenyl)methyl N'-aminocarbamimidothioate (CID 77060781) is (2-bromophenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (2-bromophenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (2-bromophenyl)methyl N'-aminocarbamimidothioate is NN=C(N)SCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is QALYSNUXGWMJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3S/c9-7-4-2-1-3-6(7)5-13-8(10)12-11/h1-4H,5,11H2,(H2,10,12).
What are the key properties of (2-bromophenyl)methyl N'-aminocarbamimidothioate?
(2-bromophenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 260.16 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).