N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide

C22H16Cl2N4O2S — CID 17092966

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N4O2S/c1-30-19-9-6-12(20-25-16-4-2-3-5-17(16)26-20)10-18(19)27-22(31)28-21(29)14-8-7-13(23)11-15(14)24/h2-11H,1H3,(H,25,26)(H2,27,28,29,31)
InChIKeyRRNLQBCMVMGCQT-UHFFFAOYSA-N
MW471.37 g/mol
LogP5.67
Rot. Bonds4

About N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide

N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide (PubChem CID 17092966) has the molecular formula C22H16Cl2N4O2S and a molecular weight of 471.37 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
PubChem CID17092966
Molecular FormulaC22H16Cl2N4O2S
Molecular Weight471.37 g/mol
Exact Mass470.04
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N4O2S/c1-30-19-9-6-12(20-25-16-4-2-3-5-17(16)26-20)10-18(19)27-22(31)28-21(29)14-8-7-13(23)11-15(14)24/h2-11H,1H3,(H,25,26)(H2,27,28,29,31)
InChIKeyRRNLQBCMVMGCQT-UHFFFAOYSA-N
XLogP5.67
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 55.67
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-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17114829
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17092952
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035
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-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17104294
(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17093112
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 17093159
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1492388
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide
CID 2977840
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-ethylbenzamide
CID 22780202

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide (CID 17092966) is N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide is COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide?
The InChIKey is RRNLQBCMVMGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O2S/c1-30-19-9-6-12(20-25-16-4-2-3-5-17(16)26-20)10-18(19)27-22(31)28-21(29)14-8-7-13(23)11-15(14)24/h2-11H,1H3,(H,25,26)(H2,27,28,29,31).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide?
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide has a molecular weight of 471.37 g/mol, XLogP of 5.67, 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-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 17092966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).