S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate

C13H16N2O2S — CID 10084177

IUPACS-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate
SMILESCCCCCSC(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N2O2S/c1-2-3-4-7-18-12(16)9-5-6-10-11(8-9)15-13(17)14-10/h5-6,8H,2-4,7H2,1H3,(H2,14,15,17)
InChIKeyJEFUBPCYVCYIOW-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.92
Rot. Bonds5

About S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate

S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate (PubChem CID 10084177) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate.

Molecular Properties

Compound NameS-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate
PubChem CID10084177
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameS-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate
SMILESCCCCCSC(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N2O2S/c1-2-3-4-7-18-12(16)9-5-6-10-11(8-9)15-13(17)14-10/h5-6,8H,2-4,7H2,1H3,(H2,14,15,17)
InChIKeyJEFUBPCYVCYIOW-UHFFFAOYSA-N
XLogP2.92
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-decyl benzenecarbothioate
CID 11616108
methyl 4-octylsulfanylcarbonylbenzoate
CID 11185929
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
5-(4-pentanoylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110400181
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione
CID 43338742
5-(2-aminoacetyl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 18002813
5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one
CID 52913034
5-benzoyl-1,3-dihydrobenzimidazol-2-one
CID 854379
5-(5-ethylfuran-2-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 79095077
S-butyl 4-(trifluoromethyl)benzenecarbothioate
CID 122382217
N-tert-butyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692342

Frequently Asked Questions

What is the IUPAC name of S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate?
The IUPAC name of S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate (CID 10084177) is S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate.
What is the SMILES notation for S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate?
The canonical SMILES for S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate is CCCCCSC(=O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate?
The InChIKey is JEFUBPCYVCYIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-3-4-7-18-12(16)9-5-6-10-11(8-9)15-13(17)14-10/h5-6,8H,2-4,7H2,1H3,(H2,14,15,17).
What are the key properties of S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate?
S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate has a molecular weight of 264.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate is sourced from PubChem (CID 10084177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).