N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine

C14H19N3OS — CID 62583195

IUPACN-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
SMILESCOc1ccc2nc(SCCNCC3CC3)[nH]c2c1
InChIInChI=1S/C14H19N3OS/c1-18-11-4-5-12-13(8-11)17-14(16-12)19-7-6-15-9-10-2-3-10/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyDQVAUPSAJHPSSS-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.66
Rot. Bonds7

About N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine

N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine (PubChem CID 62583195) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
PubChem CID62583195
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
SMILESCOc1ccc2nc(SCCNCC3CC3)[nH]c2c1
InChIInChI=1S/C14H19N3OS/c1-18-11-4-5-12-13(8-11)17-14(16-12)19-7-6-15-9-10-2-3-10/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyDQVAUPSAJHPSSS-UHFFFAOYSA-N
XLogP2.66
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.66
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

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
CID 62585239
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
CID 61386508
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
CID 62583192
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62583196
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
CID 62585236
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
N-cyclopentyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 950856
6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole
CID 43187883
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine (CID 62583195) is N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine is COc1ccc2nc(SCCNCC3CC3)[nH]c2c1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine?
The InChIKey is DQVAUPSAJHPSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-18-11-4-5-12-13(8-11)17-14(16-12)19-7-6-15-9-10-2-3-10/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine?
N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine has a molecular weight of 277.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 62583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).