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

C20H18BrN3O3S2 — CID 5230366

IUPACN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)c1
InChIInChI=1S/C20H18BrN3O3S2/c1-3-27-14-6-4-5-13(9-14)18(25)23-19(28)24-20-22-16(11-29-20)12-7-8-17(26-2)15(21)10-12/h4-11H,3H2,1-2H3,(H2,22,23,24,25,28)
InChIKeyLSYASMKBTCHVHB-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.11
Rot. Bonds6

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

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 5230366) has the molecular formula C20H18BrN3O3S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
PubChem CID5230366
Molecular FormulaC20H18BrN3O3S2
Molecular Weight492.42 g/mol
Exact Mass491.00
IUPAC NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)c1
InChIInChI=1S/C20H18BrN3O3S2/c1-3-27-14-6-4-5-13(9-14)18(25)23-19(28)24-20-22-16(11-29-20)12-7-8-17(26-2)15(21)10-12/h4-11H,3H2,1-2H3,(H2,22,23,24,25,28)
InChIKeyLSYASMKBTCHVHB-UHFFFAOYSA-N
XLogP5.11
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.11
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

3-ethoxy-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 5229607
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
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]-4-methoxybenzamide
CID 5093643
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-hexoxybenzamide
CID 5230786
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2283270
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 1395837
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]-3-phenylprop-2-enamide
CID 3361890
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4659212

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide (CID 5230366) is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)c1.
What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is LSYASMKBTCHVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S2/c1-3-27-14-6-4-5-13(9-14)18(25)23-19(28)24-20-22-16(11-29-20)12-7-8-17(26-2)15(21)10-12/h4-11H,3H2,1-2H3,(H2,22,23,24,25,28).
What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide?
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 492.42 g/mol, XLogP of 5.11, 6 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]-3-ethoxybenzamide is sourced from PubChem (CID 5230366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).