N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide

C19H14BrN3O3S — CID 1341400

IUPACN-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrN3O3S/c20-13-8-6-12(7-9-13)17(24)23-19(27)22-15-4-1-3-14(11-15)21-18(25)16-5-2-10-26-16/h1-11H,(H,21,25)(H2,22,23,24,27)
InChIKeyYXCQEYHBIBUUSO-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.42
Rot. Bonds4

About N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide

N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 1341400) has the molecular formula C19H14BrN3O3S and a molecular weight of 444.31 g/mol. Its IUPAC name is N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID1341400
Molecular FormulaC19H14BrN3O3S
Molecular Weight444.31 g/mol
Exact Mass442.99
IUPAC NameN-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrN3O3S/c20-13-8-6-12(7-9-13)17(24)23-19(27)22-15-4-1-3-14(11-15)21-18(25)16-5-2-10-26-16/h1-11H,(H,21,25)(H2,22,23,24,27)
InChIKeyYXCQEYHBIBUUSO-UHFFFAOYSA-N
XLogP4.42
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 5091898
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
N-[3-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 3495265
N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169355
N-[3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3913489
N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 3322322
5-bromo-N-[3-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 1365371
4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54791440
N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169334
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 6945375

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide (CID 1341400) is N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide is O=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is YXCQEYHBIBUUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3S/c20-13-8-6-12(7-9-13)17(24)23-19(27)22-15-4-1-3-14(11-15)21-18(25)16-5-2-10-26-16/h1-11H,(H,21,25)(H2,22,23,24,27).
What are the key properties of N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide?
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 444.31 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 1341400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).