5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide

C18H14BrN3O2S2 — CID 1048291

IUPAC5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H14BrN3O2S2/c1-24-15-8-7-12(19)9-13(15)16(23)21-17(25)22-18-20-14(10-26-18)11-5-3-2-4-6-11/h2-10H,1H3,(H2,20,21,22,23,25)
InChIKeyOJQVUNZYKXJMDB-UHFFFAOYSA-N
MW448.37 g/mol
LogP4.71
Rot. Bonds4

About 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide

5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide (PubChem CID 1048291) has the molecular formula C18H14BrN3O2S2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
PubChem CID1048291
Molecular FormulaC18H14BrN3O2S2
Molecular Weight448.37 g/mol
Exact Mass446.97
IUPAC Name5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H14BrN3O2S2/c1-24-15-8-7-12(19)9-13(15)16(23)21-17(25)22-18-20-14(10-26-18)11-5-3-2-4-6-11/h2-10H,1H3,(H2,20,21,22,23,25)
InChIKeyOJQVUNZYKXJMDB-UHFFFAOYSA-N
XLogP4.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide (CID 1048291) is 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is OJQVUNZYKXJMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S2/c1-24-15-8-7-12(19)9-13(15)16(23)21-17(25)22-18-20-14(10-26-18)11-5-3-2-4-6-11/h2-10H,1H3,(H2,20,21,22,23,25).
What are the key properties of 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 448.37 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1048291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).