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

C19H16BrN3O3S2 — CID 5093643

IUPACN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1
InChIInChI=1S/C19H16BrN3O3S2/c1-25-13-6-3-11(4-7-13)17(24)22-18(27)23-19-21-15(10-28-19)12-5-8-16(26-2)14(20)9-12/h3-10H,1-2H3,(H2,21,22,23,24,27)
InChIKeyRZHHCKOBQVTHBK-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.72
Rot. Bonds5

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

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide (PubChem CID 5093643) has the molecular formula C19H16BrN3O3S2 and a molecular weight of 478.39 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
PubChem CID5093643
Molecular FormulaC19H16BrN3O3S2
Molecular Weight478.39 g/mol
Exact Mass476.98
IUPAC NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1
InChIInChI=1S/C19H16BrN3O3S2/c1-25-13-6-3-11(4-7-13)17(24)22-18(27)23-19-21-15(10-28-19)12-5-8-16(26-2)14(20)9-12/h3-10H,1-2H3,(H2,21,22,23,24,27)
InChIKeyRZHHCKOBQVTHBK-UHFFFAOYSA-N
XLogP4.72
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.72
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-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
CID 4527893
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548
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
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]carbamothioyl]-3-ethoxybenzamide
CID 5230366
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
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]propanamide
CID 1391807
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 3361890
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113568

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide (CID 5093643) is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1.
What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is RZHHCKOBQVTHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S2/c1-25-13-6-3-11(4-7-13)17(24)22-18(27)23-19-21-15(10-28-19)12-5-8-16(26-2)14(20)9-12/h3-10H,1-2H3,(H2,21,22,23,24,27).
What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide?
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 478.39 g/mol, XLogP of 4.72, 5 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]-4-methoxybenzamide is sourced from PubChem (CID 5093643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).