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

C12H14ClN3O2S — CID 104837221

IUPAC4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
SMILESNc1nc2c(Cl)cccc2n1CC1CCCS1(=O)=O
InChIInChI=1S/C12H14ClN3O2S/c13-9-4-1-5-10-11(9)15-12(14)16(10)7-8-3-2-6-19(8,17)18/h1,4-5,8H,2-3,6-7H2,(H2,14,15)
InChIKeyIRXZFAPKSWJPKQ-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.85
Rot. Bonds2

About 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine

4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine (PubChem CID 104837221) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
PubChem CID104837221
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
SMILESNc1nc2c(Cl)cccc2n1CC1CCCS1(=O)=O
InChIInChI=1S/C12H14ClN3O2S/c13-9-4-1-5-10-11(9)15-12(14)16(10)7-8-3-2-6-19(8,17)18/h1,4-5,8H,2-3,6-7H2,(H2,14,15)
InChIKeyIRXZFAPKSWJPKQ-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

5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
CID 81040515
4-chloro-1-[(4-methylcyclohexyl)methyl]benzimidazol-2-amine
CID 104837112
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-(3-cyclopentylpropyl)benzimidazol-2-amine
CID 106008029
2-(2-amino-4-chlorobenzimidazol-1-yl)acetamide
CID 104836765
2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81040364
3-(2-amino-4-chlorobenzimidazol-1-yl)propanoic acid
CID 84736899
2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine
CID 81042244
4-chloro-1-[(4-ethylphenyl)methyl]benzimidazol-2-amine
CID 106900318
4-chloro-1-[(2-methyloxolan-2-yl)methyl]benzimidazol-2-amine
CID 113459060
4-chloro-1-(dicyclopropylmethyl)benzimidazol-2-amine
CID 113459022

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine?
The IUPAC name of 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine (CID 104837221) is 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine.
What is the SMILES notation for 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine?
The canonical SMILES for 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine is Nc1nc2c(Cl)cccc2n1CC1CCCS1(=O)=O.
What is the InChIKey of 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine?
The InChIKey is IRXZFAPKSWJPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-9-4-1-5-10-11(9)15-12(14)16(10)7-8-3-2-6-19(8,17)18/h1,4-5,8H,2-3,6-7H2,(H2,14,15).
What are the key properties of 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine?
4-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 4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 104837221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).