7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine

C12H14ClN3O2S — CID 43662181

IUPAC7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
SMILESNc1nc2cccc(Cl)c2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14ClN3O2S/c13-9-2-1-3-10-11(9)16(12(14)15-10)8-4-6-19(17,18)7-5-8/h1-3,8H,4-7H2,(H2,14,15)
InChIKeyIAVFHYJWZVFJIQ-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.02
Rot. Bonds1

About 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine

7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine (PubChem CID 43662181) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
PubChem CID43662181
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
SMILESNc1nc2cccc(Cl)c2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14ClN3O2S/c13-9-2-1-3-10-11(9)16(12(14)15-10)8-4-6-19(17,18)7-5-8/h1-3,8H,4-7H2,(H2,14,15)
InChIKeyIAVFHYJWZVFJIQ-UHFFFAOYSA-N
XLogP2.02
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-1-cyclopentylbenzimidazol-2-amine
CID 43661582
7-chloro-1-[(4S)-1-methylazepan-4-yl]benzimidazol-2-amine
CID 156742611
7-chloro-1-(4-propylcyclohexyl)benzimidazol-2-amine
CID 63546773
7-chloro-1-(oxan-3-yl)benzimidazol-2-amine
CID 63363887
1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine
CID 115552160
2-(7-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60785913
1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)cyclopentan-1-amine
CID 61290439
3-(2-amino-7-chlorobenzimidazol-1-yl)-1-methylpyrrolidin-2-one
CID 106258982
1-cyclobutyl-7-fluorobenzimidazol-2-amine
CID 84778426
(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine
CID 83868081
7-chloro-1-(2-methyloxolan-3-yl)benzimidazol-2-amine
CID 82728859
7-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 43666432

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine?
The IUPAC name of 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine (CID 43662181) is 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine.
What is the SMILES notation for 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine?
The canonical SMILES for 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine is Nc1nc2cccc(Cl)c2n1C1CCS(=O)(=O)CC1.
What is the InChIKey of 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine?
The InChIKey is IAVFHYJWZVFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-9-2-1-3-10-11(9)16(12(14)15-10)8-4-6-19(17,18)7-5-8/h1-3,8H,4-7H2,(H2,14,15).
What are the key properties of 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine?
7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine has a molecular weight of 299.78 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine is sourced from PubChem (CID 43662181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).