N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide

C25H24N4O2S — CID 17092952

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H24N4O2S/c1-15(2)16-8-10-17(11-9-16)24(30)29-25(32)28-21-14-18(12-13-22(21)31-3)23-26-19-6-4-5-7-20(19)27-23/h4-15H,1-3H3,(H,26,27)(H2,28,29,30,32)
InChIKeyMZNFTLOYEKJOSU-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.49
Rot. Bonds5

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

N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17092952) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17092952
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H24N4O2S/c1-15(2)16-8-10-17(11-9-16)24(30)29-25(32)28-21-14-18(12-13-22(21)31-3)23-26-19-6-4-5-7-20(19)27-23/h4-15H,1-3H3,(H,26,27)(H2,28,29,30,32)
InChIKeyMZNFTLOYEKJOSU-UHFFFAOYSA-N
XLogP5.49
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.49
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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17093002
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1492388
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-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 17093079
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
(E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17104304
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 17092952) is N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide is COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is MZNFTLOYEKJOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15(2)16-8-10-17(11-9-16)24(30)29-25(32)28-21-14-18(12-13-22(21)31-3)23-26-19-6-4-5-7-20(19)27-23/h4-15H,1-3H3,(H,26,27)(H2,28,29,30,32).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 444.56 g/mol, XLogP of 5.49, 5 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]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17092952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).