N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide

C15H20FN3OS — CID 103592234

IUPACN-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
SMILESCCC(C)NC(=O)CCn1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C15H20FN3OS/c1-4-10(3)17-14(20)5-6-19-13-7-9(2)11(16)8-12(13)18-15(19)21/h7-8,10H,4-6H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyTWWKHHQRQCEZNK-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.45
Rot. Bonds5

About N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide

N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide (PubChem CID 103592234) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
PubChem CID103592234
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC NameN-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
SMILESCCC(C)NC(=O)CCn1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C15H20FN3OS/c1-4-10(3)17-14(20)5-6-19-13-7-9(2)11(16)8-12(13)18-15(19)21/h7-8,10H,4-6H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyTWWKHHQRQCEZNK-UHFFFAOYSA-N
XLogP3.45
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.45
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

6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592317
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 113410810
6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 116737759
5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
CID 103592338
6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 103592296
3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592315
3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592398

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The IUPAC name of N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide (CID 103592234) is N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The canonical SMILES for N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide is CCC(C)NC(=O)CCn1c(=S)[nH]c2cc(F)c(C)cc21.
What is the InChIKey of N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The InChIKey is TWWKHHQRQCEZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-4-10(3)17-14(20)5-6-19-13-7-9(2)11(16)8-12(13)18-15(19)21/h7-8,10H,4-6H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide has a molecular weight of 309.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide is sourced from PubChem (CID 103592234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).