2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide

C21H25N3OS — CID 60520349

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3OS/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/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)
InChIKeyQATWCYSVPXEJNY-UHFFFAOYSA-N
MW367.52 g/mol
LogP5.12
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide

2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide (PubChem CID 60520349) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide
PubChem CID60520349
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3OS/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/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)
InChIKeyQATWCYSVPXEJNY-UHFFFAOYSA-N
XLogP5.12
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide (CID 60520349) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1ccccc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide?
The InChIKey is QATWCYSVPXEJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/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/h5-12H,3-4,13-15H2,1-2H3,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide has a molecular weight of 367.52 g/mol, XLogP of 5.12, 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-dipropylbenzamide is sourced from PubChem (CID 60520349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).