(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide

C8H9BrF2N2S — CID 75360623

IUPAC(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(F)cc1F
InChIInChI=1S/C8H8F2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKeyDRYSFIQTYJQODT-UHFFFAOYSA-N
MW283.14 g/mol
LogP2.67
Rot. Bonds2

About (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide

(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide (PubChem CID 75360623) has the molecular formula C8H9BrF2N2S and a molecular weight of 283.14 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
PubChem CID75360623
Molecular FormulaC8H9BrF2N2S
Molecular Weight283.14 g/mol
Exact Mass281.96
IUPAC Name(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(F)cc1F
InChIInChI=1S/C8H8F2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKeyDRYSFIQTYJQODT-UHFFFAOYSA-N
XLogP2.67
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 52.67
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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Related Compounds

(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate
CID 145480261
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
CID 25070871
[2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate
CID 167675387
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
CID 90322878
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide
CID 69238113
(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 73213199

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide?
The IUPAC name of (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide (CID 75360623) is (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide?
The canonical SMILES for (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide?
The InChIKey is DRYSFIQTYJQODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H.
What are the key properties of (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide?
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide has a molecular weight of 283.14 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 75360623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).