5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine

C12H14ClN3O2S — CID 81040515

IUPAC5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
SMILESNc1nc2cc(Cl)ccc2n1CC1CCCS1(=O)=O
InChIInChI=1S/C12H14ClN3O2S/c13-8-3-4-11-10(6-8)15-12(14)16(11)7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7H2,(H2,14,15)
InChIKeySOWSTUZGEOKXMC-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.85
Rot. Bonds2

About 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine

5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine (PubChem CID 81040515) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
PubChem CID81040515
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
SMILESNc1nc2cc(Cl)ccc2n1CC1CCCS1(=O)=O
InChIInChI=1S/C12H14ClN3O2S/c13-8-3-4-11-10(6-8)15-12(14)16(11)7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7H2,(H2,14,15)
InChIKeySOWSTUZGEOKXMC-UHFFFAOYSA-N
XLogP1.85
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine
CID 81040834
1-[(1,1-dioxothiolan-2-yl)methyl]-6-fluorobenzimidazol-2-amine
CID 81040051
4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
CID 104837221
2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine
CID 81042244
5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine
CID 113487879
6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 81040829
5-chloro-1-[[1-(dimethylamino)cyclopentyl]methyl]benzimidazol-2-amine
CID 83115256
2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81040364
5-chloro-1-(2-cyclopentyloxyethyl)benzimidazol-2-amine
CID 63828806
5-chloro-1-(2-cyclohexyloxyethyl)benzimidazol-2-amine
CID 63826682
5-chloro-1-[[1-(dimethylamino)cyclobutyl]methyl]benzimidazol-2-amine
CID 105419302
2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81042075

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine?
The IUPAC name of 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine (CID 81040515) is 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine.
What is the SMILES notation for 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine?
The canonical SMILES for 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine is Nc1nc2cc(Cl)ccc2n1CC1CCCS1(=O)=O.
What is the InChIKey of 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine?
The InChIKey is SOWSTUZGEOKXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-8-3-4-11-10(6-8)15-12(14)16(11)7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7H2,(H2,14,15).
What are the key properties of 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine?
5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine has a molecular weight of 299.78 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 81040515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).