(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate

C8H8BrF2N3S — CID 106270613

IUPAC(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(/N)SCc1c(F)ccc(Br)c1F
InChIInChI=1S/C8H8BrF2N3S/c9-5-1-2-6(10)4(7(5)11)3-15-8(12)14-13/h1-2H,3,13H2,(H2,12,14)
InChIKeyFZUARBGQRZAAES-UHFFFAOYSA-N
MW296.14 g/mol
LogP2.15
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate

(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate (PubChem CID 106270613) has the molecular formula C8H8BrF2N3S and a molecular weight of 296.14 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate
PubChem CID106270613
Molecular FormulaC8H8BrF2N3S
Molecular Weight296.14 g/mol
Exact Mass294.96
IUPAC Name(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(/N)SCc1c(F)ccc(Br)c1F
InChIInChI=1S/C8H8BrF2N3S/c9-5-1-2-6(10)4(7(5)11)3-15-8(12)14-13/h1-2H,3,13H2,(H2,12,14)
InChIKeyFZUARBGQRZAAES-UHFFFAOYSA-N
XLogP2.15
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
CID 106274003
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
CID 106264259
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
CID 106264831
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)propan-1-ol
CID 106272227
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate (CID 106270613) is (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate is N/N=C(/N)SCc1c(F)ccc(Br)c1F.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is FZUARBGQRZAAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2N3S/c9-5-1-2-6(10)4(7(5)11)3-15-8(12)14-13/h1-2H,3,13H2,(H2,12,14).
What are the key properties of (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate?
(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 296.14 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 106270613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).