N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine

C13H15N3OS — CID 62583192

IUPACN-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
SMILESC#CCNCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C13H15N3OS/c1-3-6-14-7-8-18-13-15-11-5-4-10(17-2)9-12(11)16-13/h1,4-5,9,14H,6-8H2,2H3,(H,15,16)
InChIKeyASWJYXRXDVDXRX-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.89
Rot. Bonds6

About N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine

N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine (PubChem CID 62583192) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
PubChem CID62583192
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
SMILESC#CCNCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C13H15N3OS/c1-3-6-14-7-8-18-13-15-11-5-4-10(17-2)9-12(11)16-13/h1,4-5,9,14H,6-8H2,2H3,(H,15,16)
InChIKeyASWJYXRXDVDXRX-UHFFFAOYSA-N
XLogP1.89
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62583195
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
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
CID 61386508
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
CID 62585236
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
CID 62585239
2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
CID 61397241
2-(ethylamino)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
CID 63054769
6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole
CID 52695113

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine (CID 62583192) is N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine is C#CCNCCSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine?
The InChIKey is ASWJYXRXDVDXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-6-14-7-8-18-13-15-11-5-4-10(17-2)9-12(11)16-13/h1,4-5,9,14H,6-8H2,2H3,(H,15,16).
What are the key properties of N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine?
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine has a molecular weight of 261.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 62583192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).