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

C16H25N3OS — CID 64647947

IUPACN-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine
SMILESCCNC(C)CCCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C16H25N3OS/c1-4-17-12(2)7-5-6-10-21-16-18-14-9-8-13(20-3)11-15(14)19-16/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,18,19)
InChIKeySSDFZOKYCMJULQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.83
Rot. Bonds9

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

N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine (PubChem CID 64647947) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine.

Molecular Properties

Compound NameN-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine
PubChem CID64647947
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine
SMILESCCNC(C)CCCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C16H25N3OS/c1-4-17-12(2)7-5-6-10-21-16-18-14-9-8-13(20-3)11-15(14)19-16/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,18,19)
InChIKeySSDFZOKYCMJULQ-UHFFFAOYSA-N
XLogP3.83
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine?
The IUPAC name of N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine (CID 64647947) is N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine.
What is the SMILES notation for N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine?
The canonical SMILES for N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine is CCNC(C)CCCCSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine?
The InChIKey is SSDFZOKYCMJULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-4-17-12(2)7-5-6-10-21-16-18-14-9-8-13(20-3)11-15(14)19-16/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,18,19).
What are the key properties of N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine?
N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine has a molecular weight of 307.46 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine is sourced from PubChem (CID 64647947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).