3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione

C13H17N3S2 — CID 106326145

IUPAC3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CCN1CCSCC1
InChIInChI=1S/C13H17N3S2/c17-13-14-11-3-1-2-4-12(11)16(13)6-5-15-7-9-18-10-8-15/h1-4H,5-10H2,(H,14,17)
InChIKeyZVZFUKKOMZDANZ-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.75
Rot. Bonds3

About 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione

3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 106326145) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
PubChem CID106326145
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CCN1CCSCC1
InChIInChI=1S/C13H17N3S2/c17-13-14-11-3-1-2-4-12(11)16(13)6-5-15-7-9-18-10-8-15/h1-4H,5-10H2,(H,14,17)
InChIKeyZVZFUKKOMZDANZ-UHFFFAOYSA-N
XLogP2.75
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326132
5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326166
3-(3-aminopropyl)-1H-benzimidazole-2-thione
CID 83417654
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
CID 2809686
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010
3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 80724548
3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione
CID 58836286
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 82089640
1-(2-piperidin-1-ylethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 24839155
3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
CID 807407

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione (CID 106326145) is 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1CCN1CCSCC1.
What is the InChIKey of 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is ZVZFUKKOMZDANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c17-13-14-11-3-1-2-4-12(11)16(13)6-5-15-7-9-18-10-8-15/h1-4H,5-10H2,(H,14,17).
What are the key properties of 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione?
3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 279.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106326145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).