1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide

C24H27BrN6O3S — CID 155924009

IUPAC1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide
SMILESC/C(=N\NC(N)=S)c1ccc2c(c1)c(=O)c(C(=O)NCCNCCO)cn2Cc1ccc(Br)cc1
InChIInChI=1S/C24H27BrN6O3S/c1-15(29-30-24(26)35)17-4-7-21-19(12-17)22(33)20(23(34)28-9-8-27-10-11-32)14-31(21)13-16-2-5-18(25)6-3-16/h2-7,12,14,27,32H,8-11,13H2,1H3,(H,28,34)(H3,26,30,35)/b29-15+
InChIKeyCSQATTHTQULKMR-WKULSOCRSA-N
MW559.49 g/mol
LogP1.68
Rot. Bonds10

About 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide

1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide (PubChem CID 155924009) has the molecular formula C24H27BrN6O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide
PubChem CID155924009
Molecular FormulaC24H27BrN6O3S
Molecular Weight559.49 g/mol
Exact Mass558.10
IUPAC Name1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide
SMILESC/C(=N\NC(N)=S)c1ccc2c(c1)c(=O)c(C(=O)NCCNCCO)cn2Cc1ccc(Br)cc1
InChIInChI=1S/C24H27BrN6O3S/c1-15(29-30-24(26)35)17-4-7-21-19(12-17)22(33)20(23(34)28-9-8-27-10-11-32)14-31(21)13-16-2-5-18(25)6-3-16/h2-7,12,14,27,32H,8-11,13H2,1H3,(H,28,34)(H3,26,30,35)/b29-15+
InChIKeyCSQATTHTQULKMR-WKULSOCRSA-N
XLogP1.68
TPSA133.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide (CID 155924009) is 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide is C/C(=N\NC(N)=S)c1ccc2c(c1)c(=O)c(C(=O)NCCNCCO)cn2Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is CSQATTHTQULKMR-WKULSOCRSA-N. The full InChI is InChI=1S/C24H27BrN6O3S/c1-15(29-30-24(26)35)17-4-7-21-19(12-17)22(33)20(23(34)28-9-8-27-10-11-32)14-31(21)13-16-2-5-18(25)6-3-16/h2-7,12,14,27,32H,8-11,13H2,1H3,(H,28,34)(H3,26,30,35)/b29-15+.
What are the key properties of 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide?
1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 1.68, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155924009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).