2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide

C21H21N3OS — CID 112771435

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide
SMILESC=CCN(CC=C)C(=O)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N3OS/c1-3-13-24(14-4-2)20(25)17-10-6-5-9-16(17)15-26-21-22-18-11-7-8-12-19(18)23-21/h3-12H,1-2,13-15H2,(H,22,23)
InChIKeySMTKWYRONHVJQF-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.67
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide

2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide (PubChem CID 112771435) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide
PubChem CID112771435
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide
SMILESC=CCN(CC=C)C(=O)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N3OS/c1-3-13-24(14-4-2)20(25)17-10-6-5-9-16(17)15-26-21-22-18-11-7-8-12-19(18)23-21/h3-12H,1-2,13-15H2,(H,22,23)
InChIKeySMTKWYRONHVJQF-UHFFFAOYSA-N
XLogP4.67
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-hydroxypropyl)benzamide
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N-[3-(1H-benzimidazol-2-yl)propyl]-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 55470670
N-(2-amino-2-ethylbutyl)-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 119641397
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
CID 119511812
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(carbamoylamino)phenyl]benzamide
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535357
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CID 55371844
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(1-methoxypropan-2-yl)benzamide
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2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide (CID 112771435) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide is C=CCN(CC=C)C(=O)c1ccccc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide?
The InChIKey is SMTKWYRONHVJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-3-13-24(14-4-2)20(25)17-10-6-5-9-16(17)15-26-21-22-18-11-7-8-12-19(18)23-21/h3-12H,1-2,13-15H2,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide has a molecular weight of 363.49 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide is sourced from PubChem (CID 112771435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).