5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one

C15H16BrN3OS — CID 62351849

IUPAC5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCc1ccc(C(N)c2cc3c(cc2Br)n(C)c(=O)n3C)s1
InChIInChI=1S/C15H16BrN3OS/c1-8-4-5-13(21-8)14(17)9-6-11-12(7-10(9)16)19(3)15(20)18(11)2/h4-7,14H,17H2,1-3H3
InChIKeyZJZMTSMQIVHEOF-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.06
Rot. Bonds2

About 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one

5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one (PubChem CID 62351849) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
PubChem CID62351849
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCc1ccc(C(N)c2cc3c(cc2Br)n(C)c(=O)n3C)s1
InChIInChI=1S/C15H16BrN3OS/c1-8-4-5-13(21-8)14(17)9-6-11-12(7-10(9)16)19(3)15(20)18(11)2/h4-7,14H,17H2,1-3H3
InChIKeyZJZMTSMQIVHEOF-UHFFFAOYSA-N
XLogP3.06
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one (CID 62351849) is 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one is Cc1ccc(C(N)c2cc3c(cc2Br)n(C)c(=O)n3C)s1.
What is the InChIKey of 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The InChIKey is ZJZMTSMQIVHEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-8-4-5-13(21-8)14(17)9-6-11-12(7-10(9)16)19(3)15(20)18(11)2/h4-7,14H,17H2,1-3H3.
What are the key properties of 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one has a molecular weight of 366.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62351849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).