6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine

C18H21N3S — CID 110377229

IUPAC6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine
SMILESCCCSCc1ccc(Nc2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C18H21N3S/c1-3-10-22-12-14-5-7-15(8-6-14)19-18-20-16-9-4-13(2)11-17(16)21-18/h4-9,11H,3,10,12H2,1-2H3,(H2,19,20,21)
InChIKeyDGMBPRSEUYVHCT-UHFFFAOYSA-N
MW311.45 g/mol
LogP5.26
Rot. Bonds6

About 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine

6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine (PubChem CID 110377229) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine
PubChem CID110377229
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine
SMILESCCCSCc1ccc(Nc2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C18H21N3S/c1-3-10-22-12-14-5-7-15(8-6-14)19-18-20-16-9-4-13(2)11-17(16)21-18/h4-9,11H,3,10,12H2,1-2H3,(H2,19,20,21)
InChIKeyDGMBPRSEUYVHCT-UHFFFAOYSA-N
XLogP5.26
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(ethylsulfanylmethyl)phenyl]-6-methyl-1H-benzimidazol-2-amine
CID 110377206
6-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-amine
CID 110377051
4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one
CID 136683757
6-methyl-N-(4-propan-2-yloxyphenyl)-1H-benzimidazol-2-amine
CID 110375259
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
6-methyl-N-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-amine
CID 110376992
N-[(4-fluorophenyl)methyl]-6-methyl-1H-benzimidazol-2-amine
CID 110376658
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783
1-N,4-N-bis(6-chloro-1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688884
6-ethoxy-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 50878343
6-bromo-N-(4-bromophenyl)-1H-benzimidazol-2-amine
CID 82563483
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine (CID 110377229) is 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine is CCCSCc1ccc(Nc2nc3ccc(C)cc3[nH]2)cc1.
What is the InChIKey of 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine?
The InChIKey is DGMBPRSEUYVHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-3-10-22-12-14-5-7-15(8-6-14)19-18-20-16-9-4-13(2)11-17(16)21-18/h4-9,11H,3,10,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine?
6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine has a molecular weight of 311.45 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-(propylsulfanylmethyl)phenyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 110377229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).