N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide

C18H13BrClN3O2S — CID 4047498

IUPACN-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)cn3)o2)cc1Cl
InChIInChI=1S/C18H13BrClN3O2S/c1-10-2-3-11(8-13(10)20)14-5-6-15(25-14)17(24)23-18(26)22-16-7-4-12(19)9-21-16/h2-9H,1H3,(H2,21,22,23,24,26)
InChIKeyQFFISVCMUGRKDB-UHFFFAOYSA-N
MW450.75 g/mol
LogP5.19
Rot. Bonds3

About N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide

N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (PubChem CID 4047498) has the molecular formula C18H13BrClN3O2S and a molecular weight of 450.75 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
PubChem CID4047498
Molecular FormulaC18H13BrClN3O2S
Molecular Weight450.75 g/mol
Exact Mass448.96
IUPAC NameN-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)cn3)o2)cc1Cl
InChIInChI=1S/C18H13BrClN3O2S/c1-10-2-3-11(8-13(10)20)14-5-6-15(25-14)17(24)23-18(26)22-16-7-4-12(19)9-21-16/h2-9H,1H3,(H2,21,22,23,24,26)
InChIKeyQFFISVCMUGRKDB-UHFFFAOYSA-N
XLogP5.19
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
5-(3-chloro-4-methylphenyl)-N-(quinolin-8-ylcarbamothioyl)furan-2-carboxamide
CID 5206936
N-(5-bromo-2-pyridinyl)-5-(3-chlorophenyl)furan-2-carboxamide
CID 2281367
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
CID 21167746
N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17103816
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 22777137
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17317037
5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115807
5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17112327

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (CID 4047498) is N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)cn3)o2)cc1Cl.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?
The InChIKey is QFFISVCMUGRKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O2S/c1-10-2-3-11(8-13(10)20)14-5-6-15(25-14)17(24)23-18(26)22-16-7-4-12(19)9-21-16/h2-9H,1H3,(H2,21,22,23,24,26).
What are the key properties of N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?
N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide has a molecular weight of 450.75 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 4047498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).