5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione

C11H9ClN2O2S2 — CID 115470163

IUPAC5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione
SMILESO=S1(=O)C=CC(n2c(=S)[nH]c3ccc(Cl)cc32)C1
InChIInChI=1S/C11H9ClN2O2S2/c12-7-1-2-9-10(5-7)14(11(17)13-9)8-3-4-18(15,16)6-8/h1-5,8H,6H2,(H,13,17)
InChIKeyJHTPUPFTMJTCBP-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.84
Rot. Bonds1

About 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione

5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione (PubChem CID 115470163) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione
PubChem CID115470163
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Name5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione
SMILESO=S1(=O)C=CC(n2c(=S)[nH]c3ccc(Cl)cc32)C1
InChIInChI=1S/C11H9ClN2O2S2/c12-7-1-2-9-10(5-7)14(11(17)13-9)8-3-4-18(15,16)6-8/h1-5,8H,6H2,(H,13,17)
InChIKeyJHTPUPFTMJTCBP-UHFFFAOYSA-N
XLogP2.84
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.84
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

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5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
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5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one
CID 117207903
5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione
CID 83018582
5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113316108
5-chloro-3-phenyl-1H-benzimidazole-2-thione
CID 3061814
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CID 63547113
6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43659275
5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 115469962

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione (CID 115470163) is 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione is O=S1(=O)C=CC(n2c(=S)[nH]c3ccc(Cl)cc32)C1.
What is the InChIKey of 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is JHTPUPFTMJTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/c12-7-1-2-9-10(5-7)14(11(17)13-9)8-3-4-18(15,16)6-8/h1-5,8H,6H2,(H,13,17).
What are the key properties of 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione?
5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 300.79 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).