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

C22H16BrN3O2S2 — CID 4527893

IUPACN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4ccccc4c3)n2)cc1Br
InChIInChI=1S/C22H16BrN3O2S2/c1-28-19-9-8-15(11-17(19)23)18-12-30-22(24-18)26-21(29)25-20(27)16-7-6-13-4-2-3-5-14(13)10-16/h2-12H,1H3,(H2,24,25,26,27,29)
InChIKeyLYXDCOOANGNDHB-UHFFFAOYSA-N
MW498.43 g/mol
LogP5.86
Rot. Bonds4

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

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 4527893) has the molecular formula C22H16BrN3O2S2 and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID4527893
Molecular FormulaC22H16BrN3O2S2
Molecular Weight498.43 g/mol
Exact Mass496.99
IUPAC NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4ccccc4c3)n2)cc1Br
InChIInChI=1S/C22H16BrN3O2S2/c1-28-19-9-8-15(11-17(19)23)18-12-30-22(24-18)26-21(29)25-20(27)16-7-6-13-4-2-3-5-14(13)10-16/h2-12H,1H3,(H2,24,25,26,27,29)
InChIKeyLYXDCOOANGNDHB-UHFFFAOYSA-N
XLogP5.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.86
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]carbamothioyl]-3-ethoxybenzamide
CID 5230366
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-hexoxybenzamide
CID 5230786
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide
CID 5229385
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]-3-phenylprop-2-enamide
CID 3361890
3-ethoxy-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 5229607
3-methoxy-4-methyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 18229856
N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide
CID 17100090
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)naphthalene-2-carboxamide
CID 7917223

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide (CID 4527893) is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4ccccc4c3)n2)cc1Br.
What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is LYXDCOOANGNDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O2S2/c1-28-19-9-8-15(11-17(19)23)18-12-30-22(24-18)26-21(29)25-20(27)16-7-6-13-4-2-3-5-14(13)10-16/h2-12H,1H3,(H2,24,25,26,27,29).
What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide?
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 498.43 g/mol, XLogP of 5.86, 4 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]naphthalene-2-carboxamide is sourced from PubChem (CID 4527893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).