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

C13H12BrN3O2S2 — CID 5230077

IUPACN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(C)=O)n2)cc1Br
InChIInChI=1S/C13H12BrN3O2S2/c1-7(18)15-12(20)17-13-16-10(6-21-13)8-3-4-11(19-2)9(14)5-8/h3-6H,1-2H3,(H2,15,16,17,18,20)
InChIKeyYTSYPFSVDGOFNR-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.41
Rot. Bonds3

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

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide (PubChem CID 5230077) has the molecular formula C13H12BrN3O2S2 and a molecular weight of 386.30 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
PubChem CID5230077
Molecular FormulaC13H12BrN3O2S2
Molecular Weight386.30 g/mol
Exact Mass384.96
IUPAC NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(C)=O)n2)cc1Br
InChIInChI=1S/C13H12BrN3O2S2/c1-7(18)15-12(20)17-13-16-10(6-21-13)8-3-4-11(19-2)9(14)5-8/h3-6H,1-2H3,(H2,15,16,17,18,20)
InChIKeyYTSYPFSVDGOFNR-UHFFFAOYSA-N
XLogP3.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.41
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-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 5093643
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 1391807
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
CID 4527893
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 3361890
N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide
CID 17100090
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4659212
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
CID 5230366
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-hexoxybenzamide
CID 5230786
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide
CID 5229385
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dichlorobenzamide
CID 2066122
(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 41406312
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide?
The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide (CID 5230077) is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide?
The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide is COc1ccc(-c2csc(NC(=S)NC(C)=O)n2)cc1Br.
What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide?
The InChIKey is YTSYPFSVDGOFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S2/c1-7(18)15-12(20)17-13-16-10(6-21-13)8-3-4-11(19-2)9(14)5-8/h3-6H,1-2H3,(H2,15,16,17,18,20).
What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide?
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide has a molecular weight of 386.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide is sourced from PubChem (CID 5230077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).