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

C15H10BrN3O2S2 — CID 1281976

IUPACN-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1
InChIInChI=1S/C15H10BrN3O2S2/c16-10-5-3-9(4-6-10)11-8-23-15(17-11)19-14(22)18-13(20)12-2-1-7-21-12/h1-8H,(H2,17,18,19,20,22)
InChIKeyZAPLUEOHYPCJBK-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.29
Rot. Bonds3

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

N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 1281976) has the molecular formula C15H10BrN3O2S2 and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
PubChem CID1281976
Molecular FormulaC15H10BrN3O2S2
Molecular Weight408.30 g/mol
Exact Mass406.94
IUPAC NameN-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1
InChIInChI=1S/C15H10BrN3O2S2/c16-10-5-3-9(4-6-10)11-8-23-15(17-11)19-14(22)18-13(20)12-2-1-7-21-12/h1-8H,(H2,17,18,19,20,22)
InChIKeyZAPLUEOHYPCJBK-UHFFFAOYSA-N
XLogP4.29
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-furamide
CID 983644
Furan-2-carboxylic acid [4-(4-chloro-phenyl)-thiazol-2-yl]-methyl-amide
CID 1175973
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]furan-2-carboxamide
CID 8893265
[1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] furan-2-carboxylate
CID 16279122
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide (CID 1281976) is N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1.
What is the InChIKey of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is ZAPLUEOHYPCJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O2S2/c16-10-5-3-9(4-6-10)11-8-23-15(17-11)19-14(22)18-13(20)12-2-1-7-21-12/h1-8H,(H2,17,18,19,20,22).
What are the key properties of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 408.30 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1281976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).