N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide

C13H10BrN3O3S — CID 4925068

IUPACN-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1Br)c1ccco1
InChIInChI=1S/C13H10BrN3O3S/c14-9-5-2-1-4-8(9)11(18)16-17-13(21)15-12(19)10-6-3-7-20-10/h1-7H,(H,16,18)(H2,15,17,19,21)
InChIKeyJEMGXLVVZPFMAA-UHFFFAOYSA-N
MW368.21 g/mol
LogP1.99
Rot. Bonds2

About N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide

N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide (PubChem CID 4925068) has the molecular formula C13H10BrN3O3S and a molecular weight of 368.21 g/mol. Its IUPAC name is N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide
PubChem CID4925068
Molecular FormulaC13H10BrN3O3S
Molecular Weight368.21 g/mol
Exact Mass366.96
IUPAC NameN-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1Br)c1ccco1
InChIInChI=1S/C13H10BrN3O3S/c14-9-5-2-1-4-8(9)11(18)16-17-13(21)15-12(19)10-6-3-7-20-10/h1-7H,(H,16,18)(H2,15,17,19,21)
InChIKeyJEMGXLVVZPFMAA-UHFFFAOYSA-N
XLogP1.99
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-carbamoylphenyl)carbamothioyl]furan-2-carboxamide
CID 801553
N-(formamidocarbamothioyl)furan-2-carboxamide
CID 145074746
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
N'-(2-bromobenzoyl)-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
CID 46523711
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17086908
N-[(2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 1125144
N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4939517
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957845
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841

Frequently Asked Questions

What is the IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide (CID 4925068) is N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)NNC(=O)c1ccccc1Br)c1ccco1.
What is the InChIKey of N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is JEMGXLVVZPFMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3S/c14-9-5-2-1-4-8(9)11(18)16-17-13(21)15-12(19)10-6-3-7-20-10/h1-7H,(H,16,18)(H2,15,17,19,21).
What are the key properties of N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide?
N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 368.21 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-bromobenzoyl)amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4925068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).