N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine

C17H21N3S2 — CID 134084540

IUPACN-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine
SMILESCCCSc1ccc2nc(CNCCc3cccs3)[nH]c2c1
InChIInChI=1S/C17H21N3S2/c1-2-9-21-14-5-6-15-16(11-14)20-17(19-15)12-18-8-7-13-4-3-10-22-13/h3-6,10-11,18H,2,7-9,12H2,1H3,(H,19,20)
InChIKeyAJHNNGQNJWCWGX-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.46
Rot. Bonds8

About N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine

N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine (PubChem CID 134084540) has the molecular formula C17H21N3S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine
PubChem CID134084540
Molecular FormulaC17H21N3S2
Molecular Weight331.51 g/mol
Exact Mass331.12
IUPAC NameN-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine
SMILESCCCSc1ccc2nc(CNCCc3cccs3)[nH]c2c1
InChIInChI=1S/C17H21N3S2/c1-2-9-21-14-5-6-15-16(11-14)20-17(19-15)12-18-8-7-13-4-3-10-22-13/h3-6,10-11,18H,2,7-9,12H2,1H3,(H,19,20)
InChIKeyAJHNNGQNJWCWGX-UHFFFAOYSA-N
XLogP4.46
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 53274257
2-(1H-benzimidazol-2-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 66526955
N-[2-(4-fluorophenyl)sulfanylethyl]-2-thiophen-2-ylethanamine
CID 60695389
6-methyl-2-(thiophen-2-ylmethyl)-1H-benzimidazole
CID 60978374
1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one
CID 149291393
2-(3-thiophen-2-ylpropyl)-3H-benzimidazol-5-ol
CID 81432482
6-fluoro-2-(3-thiophen-2-ylpropyl)-1H-benzimidazole
CID 60978921
6-methylsulfanyl-2-propyl-1H-benzimidazole
CID 25213187
2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one
CID 154630764
N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
CID 9113063
5,6-dichloro-2-(2-thiophen-2-ylethyl)-1H-benzimidazole
CID 11846692
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 63775483

Frequently Asked Questions

What is the IUPAC name of N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine (CID 134084540) is N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine is CCCSc1ccc2nc(CNCCc3cccs3)[nH]c2c1.
What is the InChIKey of N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine?
The InChIKey is AJHNNGQNJWCWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S2/c1-2-9-21-14-5-6-15-16(11-14)20-17(19-15)12-18-8-7-13-4-3-10-22-13/h3-6,10-11,18H,2,7-9,12H2,1H3,(H,19,20).
What are the key properties of N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine?
N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine has a molecular weight of 331.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-propylsulfanyl-1H-benzimidazol-2-yl)methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 134084540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).