3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide

C13H15ClFN3OS — CID 66079439

IUPAC3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
SMILESCCCNC(=O)CCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H15ClFN3OS/c1-2-4-16-12(19)3-5-18-11-7-9(15)8(14)6-10(11)17-13(18)20/h6-7H,2-5H2,1H3,(H,16,19)(H,17,20)
InChIKeyNVHUCYAXJJPIID-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.41
Rot. Bonds5

About 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide

3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide (PubChem CID 66079439) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide.

Molecular Properties

Compound Name3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
PubChem CID66079439
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC Name3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
SMILESCCCNC(=O)CCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H15ClFN3OS/c1-2-4-16-12(19)3-5-18-11-7-9(15)8(14)6-10(11)17-13(18)20/h6-7H,2-5H2,1H3,(H,16,19)(H,17,20)
InChIKeyNVHUCYAXJJPIID-UHFFFAOYSA-N
XLogP3.41
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide?
The IUPAC name of 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide (CID 66079439) is 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide.
What is the SMILES notation for 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide?
The canonical SMILES for 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide is CCCNC(=O)CCn1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide?
The InChIKey is NVHUCYAXJJPIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c1-2-4-16-12(19)3-5-18-11-7-9(15)8(14)6-10(11)17-13(18)20/h6-7H,2-5H2,1H3,(H,16,19)(H,17,20).
What are the key properties of 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide?
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide has a molecular weight of 315.80 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide is sourced from PubChem (CID 66079439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).