N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide

C16H12BrN3O3S2 — CID 1048317

IUPACN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1Br
InChIInChI=1S/C16H12BrN3O3S2/c1-22-12-5-4-9(7-10(12)17)11-8-25-16(18-11)20-15(24)19-14(21)13-3-2-6-23-13/h2-8H,1H3,(H2,18,19,20,21,24)
InChIKeyYLYBBDSGUHGQBN-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.30
Rot. Bonds4

About N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 1048317) has the molecular formula C16H12BrN3O3S2 and a molecular weight of 438.33 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
PubChem CID1048317
Molecular FormulaC16H12BrN3O3S2
Molecular Weight438.33 g/mol
Exact Mass436.95
IUPAC NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1Br
InChIInChI=1S/C16H12BrN3O3S2/c1-22-12-5-4-9(7-10(12)17)11-8-25-16(18-11)20-15(24)19-14(21)13-3-2-6-23-13/h2-8H,1H3,(H2,18,19,20,21,24)
InChIKeyYLYBBDSGUHGQBN-UHFFFAOYSA-N
XLogP4.30
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 694812
N-(4-phenyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 674790
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 733820
Furan-2-carboxylic acid methyl-(4-phenyl-thiazol-2-yl)-amide
CID 861583
Furan-2-carboxylic acid [4-(4-methoxy-phenyl)-thiazol-2-yl]-methyl-amide
CID 862765
5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 903361
N-{[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl}-1-benzofuran-2-carboxamide
CID 1398263
1-[4-(3-Bromo-4-methoxy-phenyl)-thiazol-2-yl]-3-((E)-3-furan-2-yl-acryloyl)-thiourea
CID 1399679
3-bromo-N-{[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl}-4-methoxybenzamide
CID 1400270
N'-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-furohydrazide
CID 1037907
Furan-2-ylmethyl-[4-(4-methoxy-phenyl)-thiazol-2-yl]-amine
CID 652138
N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 738234

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide (CID 1048317) is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1Br.
What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is YLYBBDSGUHGQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3S2/c1-22-12-5-4-9(7-10(12)17)11-8-25-16(18-11)20-15(24)19-14(21)13-3-2-6-23-13/h2-8H,1H3,(H2,18,19,20,21,24).
What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 438.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1048317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).