N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide

C11H13Br2FN2S — CID 135161036

IUPACN'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide
SMILESCc1cc(F)c(Br)cc1/N=C(\Br)N(S)C(C)C
InChIInChI=1S/C11H13Br2FN2S/c1-6(2)16(17)11(13)15-10-5-8(12)9(14)4-7(10)3/h4-6,17H,1-3H3/b15-11+
InChIKeyIPSPYUQEMQWEHR-RVDMUPIBSA-N
MW384.11 g/mol
LogP4.83
Rot. Bonds2

About N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide

N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide (PubChem CID 135161036) has the molecular formula C11H13Br2FN2S and a molecular weight of 384.11 g/mol. Its IUPAC name is N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide.

Molecular Properties

Compound NameN'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide
PubChem CID135161036
Molecular FormulaC11H13Br2FN2S
Molecular Weight384.11 g/mol
Exact Mass381.92
IUPAC NameN'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide
SMILESCc1cc(F)c(Br)cc1/N=C(\Br)N(S)C(C)C
InChIInChI=1S/C11H13Br2FN2S/c1-6(2)16(17)11(13)15-10-5-8(12)9(14)4-7(10)3/h4-6,17H,1-3H3/b15-11+
InChIKeyIPSPYUQEMQWEHR-RVDMUPIBSA-N
XLogP4.83
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.11
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-Bromo-2-methylphenyl)guanidine
CID 45496606
N'-(5-Bromo-2-cyano-3-fluorophenyl)-N,N-dimethylformimidamide
CID 75201679
N-(5-bromo-3-fluoro-2-methylphenyl)methanimine
CID 139540042
N'-(3-bromo-5-fluoro-2-methylphenyl)-N-ethyl-N-methylmethanimidamide
CID 154648040
N-[5-bromo-2-[(Z)-but-2-en-2-yl]-4-fluorophenyl]methanimine
CID 162381176
5-Bromo-4-fluoro-2-methylphenylisothiocyanate
CID 50998618
1-Bromo-2-fluoro-4-methyl-5-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 103223897
methyl N'-(5-bromo-4-fluoro-2-methylphenyl)-N-cyanocarbamimidothioate
CID 107592420
1-(5-Bromo-4-fluoro-2-methylphenyl)-2-propylguanidine
CID 107594088
1-(5-Bromo-4-fluoro-2-methylphenyl)guanidine
CID 107594089
1-(5-Bromo-4-fluoro-2-methylphenyl)-2-propan-2-ylguanidine
CID 107594091
1-(5-Bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine
CID 107594093

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide?
The IUPAC name of N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide (CID 135161036) is N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide.
What is the SMILES notation for N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide?
The canonical SMILES for N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide is Cc1cc(F)c(Br)cc1/N=C(\Br)N(S)C(C)C.
What is the InChIKey of N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide?
The InChIKey is IPSPYUQEMQWEHR-RVDMUPIBSA-N. The full InChI is InChI=1S/C11H13Br2FN2S/c1-6(2)16(17)11(13)15-10-5-8(12)9(14)4-7(10)3/h4-6,17H,1-3H3/b15-11+.
What are the key properties of N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide?
N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide has a molecular weight of 384.11 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide is sourced from PubChem (CID 135161036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).