N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

C25H24N4O4S — CID 1492388

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc(OC)c1OC
InChIInChI=1S/C25H24N4O4S/c1-14-9-10-15(23-26-17-7-5-6-8-18(17)27-23)11-19(14)28-25(34)29-24(30)16-12-20(31-2)22(33-4)21(13-16)32-3/h5-13H,1-4H3,(H,26,27)(H2,28,29,30,34)
InChIKeyIZTPBJJUBXCNRS-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.69
Rot. Bonds6

About N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 1492388) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID1492388
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc(OC)c1OC
InChIInChI=1S/C25H24N4O4S/c1-14-9-10-15(23-26-17-7-5-6-8-18(17)27-23)11-19(14)28-25(34)29-24(30)16-12-20(31-2)22(33-4)21(13-16)32-3/h5-13H,1-4H3,(H,26,27)(H2,28,29,30,34)
InChIKeyIZTPBJJUBXCNRS-UHFFFAOYSA-N
XLogP4.69
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.69
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-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]-2-methoxybenzamide;hydrochloride
CID 146052811
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 1104078
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]-5-chloro-2-methoxybenzamide
CID 46502807
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17114829
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-ethylbenzamide
CID 22780202
2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
CID 3905152
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]butanamide;hydrochloride
CID 163329469

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 1492388) is N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc(OC)c1OC.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is IZTPBJJUBXCNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-14-9-10-15(23-26-17-7-5-6-8-18(17)27-23)11-19(14)28-25(34)29-24(30)16-12-20(31-2)22(33-4)21(13-16)32-3/h5-13H,1-4H3,(H,26,27)(H2,28,29,30,34).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 476.56 g/mol, XLogP of 4.69, 6 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-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1492388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).