N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H20N4O4S — CID 17093002

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20N4O4S/c1-30-19-8-6-14(22-25-16-4-2-3-5-17(16)26-22)12-18(19)27-24(33)28-23(29)15-7-9-20-21(13-15)32-11-10-31-20/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H2,27,28,29,33)
InChIKeyYOPLTNZRBDRKKN-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.14
Rot. Bonds4

About N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 17093002) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID17093002
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20N4O4S/c1-30-19-8-6-14(22-25-16-4-2-3-5-17(16)26-22)12-18(19)27-24(33)28-23(29)15-7-9-20-21(13-15)32-11-10-31-20/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H2,27,28,29,33)
InChIKeyYOPLTNZRBDRKKN-UHFFFAOYSA-N
XLogP4.14
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-4-propan-2-ylbenzamide
CID 17092952
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1492388
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17114829
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 166180424
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 17093079
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-ethylbenzamide
CID 22780202
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide
CID 17093048
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-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 17093002) is N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YOPLTNZRBDRKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-30-19-8-6-14(22-25-16-4-2-3-5-17(16)26-22)12-18(19)27-24(33)28-23(29)15-7-9-20-21(13-15)32-11-10-31-20/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H2,27,28,29,33).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 17093002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).