N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine

C26H27N5S — CID 102525960

IUPACN,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine
SMILESCc1ccc(SCCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C26H27N5S/c1-18-11-12-24(19(2)15-18)32-14-13-31(16-25-27-20-7-3-4-8-21(20)28-25)17-26-29-22-9-5-6-10-23(22)30-26/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBVRTYZKBJWDLGZ-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.85
Rot. Bonds8

About N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine

N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine (PubChem CID 102525960) has the molecular formula C26H27N5S and a molecular weight of 441.60 g/mol. Its IUPAC name is N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine
PubChem CID102525960
Molecular FormulaC26H27N5S
Molecular Weight441.60 g/mol
Exact Mass441.20
IUPAC NameN,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine
SMILESCc1ccc(SCCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C26H27N5S/c1-18-11-12-24(19(2)15-18)32-14-13-31(16-25-27-20-7-3-4-8-21(20)28-25)17-26-29-22-9-5-6-10-23(22)30-26/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBVRTYZKBJWDLGZ-UHFFFAOYSA-N
XLogP5.85
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine
CID 172879399
2-[(2,5-dimethylphenyl)methyl]-1H-benzimidazole
CID 62537868
N-(1H-benzimidazol-2-ylmethyl)-N-ethylbutan-1-amine
CID 82335815
N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-propylaniline
CID 71494889
2-[1H-benzimidazol-2-ylmethyl(propyl)amino]ethanol
CID 60691476
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-[[ethyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135808168
2-[1H-benzimidazol-2-ylmethyl(butyl)amino]ethanol
CID 60689151
N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline
CID 71492460
3-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 56703370
acetic acid;1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol;manganese
CID 91867985
N-(1H-benzimidazol-2-ylmethyl)-N,4-dimethylbenzamide
CID 36516617

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine?
The IUPAC name of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine (CID 102525960) is N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine.
What is the SMILES notation for N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine?
The canonical SMILES for N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine is Cc1ccc(SCCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c(C)c1.
What is the InChIKey of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine?
The InChIKey is BVRTYZKBJWDLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5S/c1-18-11-12-24(19(2)15-18)32-14-13-31(16-25-27-20-7-3-4-8-21(20)28-25)17-26-29-22-9-5-6-10-23(22)30-26/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine?
N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine has a molecular weight of 441.60 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine is sourced from PubChem (CID 102525960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).