2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide

C12H14FN3OS — CID 43661139

IUPAC2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H14FN3OS/c1-2-5-14-11(17)7-16-10-4-3-8(13)6-9(10)15-12(16)18/h3-4,6H,2,5,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyFYVQDYMOMDBXPG-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.36
Rot. Bonds4

About 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide

2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide (PubChem CID 43661139) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide
PubChem CID43661139
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H14FN3OS/c1-2-5-14-11(17)7-16-10-4-3-8(13)6-9(10)15-12(16)18/h3-4,6H,2,5,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyFYVQDYMOMDBXPG-UHFFFAOYSA-N
XLogP2.36
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480287
3-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
2-(6-fluoro-2,3-dioxo-4H-quinoxalin-1-yl)-N-(3-methylbutyl)acetamide
CID 113195779
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 66079439
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103462818
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide
CID 113092201
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide
CID 116737868
N-[2-(cyclohexen-1-yl)ethyl]-2-(6-fluoro-2,3-dioxo-4H-quinoxalin-1-yl)acetamide
CID 113195721
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide?
The IUPAC name of 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide (CID 43661139) is 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide.
What is the SMILES notation for 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide?
The canonical SMILES for 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide is CCCNC(=O)Cn1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide?
The InChIKey is FYVQDYMOMDBXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-2-5-14-11(17)7-16-10-4-3-8(13)6-9(10)15-12(16)18/h3-4,6H,2,5,7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide?
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide has a molecular weight of 267.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide is sourced from PubChem (CID 43661139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).