[4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate

C19H13BrN2O2S — CID 16651512

IUPAC[4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate
SMILESCc1oc(-c2ccc(Br)cc2)cc1C(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C19H13BrN2O2S/c1-12-17(10-18(24-12)13-2-4-14(20)5-3-13)19(23)22-15-6-8-16(9-7-15)25-11-21/h2-10H,1H3,(H,22,23)
InChIKeyRRGVWQBCFHRWQF-UHFFFAOYSA-N
MW413.30 g/mol
LogP5.84
Rot. Bonds4

About [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate

[4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate (PubChem CID 16651512) has the molecular formula C19H13BrN2O2S and a molecular weight of 413.30 g/mol. Its IUPAC name is [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate
PubChem CID16651512
Molecular FormulaC19H13BrN2O2S
Molecular Weight413.30 g/mol
Exact Mass411.99
IUPAC Name[4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate
SMILESCc1oc(-c2ccc(Br)cc2)cc1C(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C19H13BrN2O2S/c1-12-17(10-18(24-12)13-2-4-14(20)5-3-13)19(23)22-15-6-8-16(9-7-15)25-11-21/h2-10H,1H3,(H,22,23)
InChIKeyRRGVWQBCFHRWQF-UHFFFAOYSA-N
XLogP5.84
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate
CID 16648737
2-methyl-N,5-bis(4-methylphenyl)furan-3-carboxamide
CID 16650715
N-(4-bromophenyl)-5-(3,5-dichlorophenyl)-2-methylfuran-3-carboxamide
CID 18808826
5-(4-bromophenyl)-N-(4-ethoxyphenyl)-2-methylfuran-3-carboxamide
CID 16651497
N-(4-iodophenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 1340506
N-(4-acetylphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 16650627
N-(4-carbamoylphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 17015561
N-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
CID 16651378
5-(4-bromophenyl)-N-[(4-chlorophenyl)methyl]-2-methylfuran-3-carboxamide
CID 16651520
5-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)-2-methylfuran-3-carboxamide
CID 2958681
N-(4-butylphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 16650691
5-[4-(difluoromethoxy)phenyl]-2-methyl-N-phenylfuran-3-carboxamide
CID 141116560

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate (CID 16651512) is [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate is Cc1oc(-c2ccc(Br)cc2)cc1C(=O)Nc1ccc(SC#N)cc1.
What is the InChIKey of [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate?
The InChIKey is RRGVWQBCFHRWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2S/c1-12-17(10-18(24-12)13-2-4-14(20)5-3-13)19(23)22-15-6-8-16(9-7-15)25-11-21/h2-10H,1H3,(H,22,23).
What are the key properties of [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate?
[4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate has a molecular weight of 413.30 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 16651512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).