N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide

C22H16BrClN4O2S — CID 17114829

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl
InChIInChI=1S/C22H16BrClN4O2S/c1-30-19-9-7-13(23)11-14(19)21(29)28-22(31)27-18-10-12(6-8-15(18)24)20-25-16-4-2-3-5-17(16)26-20/h2-11H,1H3,(H,25,26)(H2,27,28,29,31)
InChIKeyMXFQZUVPDVAXGQ-UHFFFAOYSA-N
MW515.82 g/mol
LogP5.78
Rot. Bonds4

About N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide

N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide (PubChem CID 17114829) has the molecular formula C22H16BrClN4O2S and a molecular weight of 515.82 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
PubChem CID17114829
Molecular FormulaC22H16BrClN4O2S
Molecular Weight515.82 g/mol
Exact Mass513.99
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl
InChIInChI=1S/C22H16BrClN4O2S/c1-30-19-9-7-13(23)11-14(19)21(29)28-22(31)27-18-10-12(6-8-15(18)24)20-25-16-4-2-3-5-17(16)26-20/h2-11H,1H3,(H,25,26)(H2,27,28,29,31)
InChIKeyMXFQZUVPDVAXGQ-UHFFFAOYSA-N
XLogP5.78
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.82
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide
CID 2977840
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-ethylbenzamide
CID 22780202
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 17104325
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3,4,5-trimethoxybenzamide
CID 2033052
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17092952
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 46502807
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17093002
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1492388
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17114836
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17093131

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide (CID 17114829) is N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The InChIKey is MXFQZUVPDVAXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN4O2S/c1-30-19-9-7-13(23)11-14(19)21(29)28-22(31)27-18-10-12(6-8-15(18)24)20-25-16-4-2-3-5-17(16)26-20/h2-11H,1H3,(H,25,26)(H2,27,28,29,31).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide has a molecular weight of 515.82 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide is sourced from PubChem (CID 17114829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).