N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide

C17H16N4O2S — CID 88644572

IUPACN'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide
SMILESO=C(CCC(=O)Nc1ccccc1)NSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O2S/c22-15(18-12-6-2-1-3-7-12)10-11-16(23)21-24-17-19-13-8-4-5-9-14(13)20-17/h1-9H,10-11H2,(H,18,22)(H,19,20)(H,21,23)
InChIKeyHWAHGJRFTWVKAY-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.11
Rot. Bonds6

About N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide

N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide (PubChem CID 88644572) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide
PubChem CID88644572
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide
SMILESO=C(CCC(=O)Nc1ccccc1)NSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O2S/c22-15(18-12-6-2-1-3-7-12)10-11-16(23)21-24-17-19-13-8-4-5-9-14(13)20-17/h1-9H,10-11H2,(H,18,22)(H,19,20)(H,21,23)
InChIKeyHWAHGJRFTWVKAY-UHFFFAOYSA-N
XLogP3.11
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 2881771
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-phenylphenyl)butanamide
CID 8001742
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
CID 135393737
5-(1H-benzimidazol-2-ylsulfanyl)-N-phenylfuran-2-carboxamide
CID 121395569
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536
3-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)propanamide
CID 18811132

Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide?
The IUPAC name of N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide (CID 88644572) is N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide.
What is the SMILES notation for N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide?
The canonical SMILES for N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide is O=C(CCC(=O)Nc1ccccc1)NSc1nc2ccccc2[nH]1.
What is the InChIKey of N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide?
The InChIKey is HWAHGJRFTWVKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-15(18-12-6-2-1-3-7-12)10-11-16(23)21-24-17-19-13-8-4-5-9-14(13)20-17/h1-9H,10-11H2,(H,18,22)(H,19,20)(H,21,23).
What are the key properties of N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide?
N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide has a molecular weight of 340.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide is sourced from PubChem (CID 88644572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).