N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine

C13H12BrN3S — CID 113298016

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NCc3sccc3Br)cc2[nH]1
InChIInChI=1S/C13H12BrN3S/c1-8-16-11-3-2-9(6-12(11)17-8)15-7-13-10(14)4-5-18-13/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyMZXODCQMFBRZGA-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.31
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine

N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine (PubChem CID 113298016) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine
PubChem CID113298016
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NCc3sccc3Br)cc2[nH]1
InChIInChI=1S/C13H12BrN3S/c1-8-16-11-3-2-9(6-12(11)17-8)15-7-13-10(14)4-5-18-13/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyMZXODCQMFBRZGA-UHFFFAOYSA-N
XLogP4.31
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(thiophen-2-ylmethyl)-3H-benzimidazol-5-amine
CID 43746402
2-methyl-N-(1,3-thiazol-5-ylmethyl)-3H-benzimidazol-5-amine
CID 62759070
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]phenol
CID 43746360
N-[(2-ethylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62392283
N-[(3-bromothiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 115380193
3-methyl-1-N-(2-methyl-3H-benzimidazol-5-yl)butane-1,3-diamine
CID 115200406
N-(furan-3-ylmethyl)-2-methyl-3H-benzimidazol-5-amine
CID 55163006
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzamide
CID 43791195
1-methyl-2-(2-methyl-3H-benzimidazol-5-yl)hydrazine
CID 170206143
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol
CID 43746434
2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]-3H-benzimidazol-5-amine
CID 63991681
N-[(2-fluoro-5-methylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 103818702

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine (CID 113298016) is N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine is Cc1nc2ccc(NCc3sccc3Br)cc2[nH]1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine?
The InChIKey is MZXODCQMFBRZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-8-16-11-3-2-9(6-12(11)17-8)15-7-13-10(14)4-5-18-13/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine?
N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine has a molecular weight of 322.23 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 113298016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).