N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide

C24H21N5O3S — CID 172643756

IUPACN-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide
SMILESCc1ccc2nc(COc3ccc(C(=O)NNC(=S)NC(=O)c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C24H21N5O3S/c1-15-7-12-19-20(13-15)26-21(25-19)14-32-18-10-8-17(9-11-18)23(31)28-29-24(33)27-22(30)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,25,26)(H,28,31)(H2,27,29,30,33)
InChIKeyKSNQLLKILLMAJA-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.40
Rot. Bonds5

About N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide

N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide (PubChem CID 172643756) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide
PubChem CID172643756
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide
SMILESCc1ccc2nc(COc3ccc(C(=O)NNC(=S)NC(=O)c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C24H21N5O3S/c1-15-7-12-19-20(13-15)26-21(25-19)14-32-18-10-8-17(9-11-18)23(31)28-29-24(33)27-22(30)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,25,26)(H,28,31)(H2,27,29,30,33)
InChIKeyKSNQLLKILLMAJA-UHFFFAOYSA-N
XLogP3.40
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 924710
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17113056
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070

Frequently Asked Questions

What is the IUPAC name of N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide (CID 172643756) is N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide is Cc1ccc2nc(COc3ccc(C(=O)NNC(=S)NC(=O)c4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is KSNQLLKILLMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-15-7-12-19-20(13-15)26-21(25-19)14-32-18-10-8-17(9-11-18)23(31)28-29-24(33)27-22(30)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,25,26)(H,28,31)(H2,27,29,30,33).
What are the key properties of N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide?
N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 459.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 172643756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).