N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine

C12H23N3S — CID 107782493

IUPACN-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCCSc1ncc[nH]1
InChIInChI=1S/C12H23N3S/c1-10(2)4-5-11(3)13-8-9-16-12-14-6-7-15-12/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,14,15)
InChIKeySWFHOUIOARBYRT-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.92
Rot. Bonds8

About N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine

N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine (PubChem CID 107782493) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine
PubChem CID107782493
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCCSc1ncc[nH]1
InChIInChI=1S/C12H23N3S/c1-10(2)4-5-11(3)13-8-9-16-12-14-6-7-15-12/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,14,15)
InChIKeySWFHOUIOARBYRT-UHFFFAOYSA-N
XLogP2.92
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.92
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-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 107782431
N-ethyl-5-(1H-imidazol-2-ylsulfanyl)pentan-2-amine
CID 107784010
1-(1H-imidazol-2-ylsulfanyl)-N-propylpropan-2-amine
CID 107783836
6-(1H-imidazol-2-ylsulfanyl)-N-methylhexan-2-amine
CID 107783913
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358
N-ethyl-6-(1H-imidazol-2-ylsulfanyl)hexan-3-amine
CID 107783983
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine
CID 55194967
N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine
CID 107782466
5-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]hexan-2-amine
CID 62577409
4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 107784596
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine?
The IUPAC name of N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine (CID 107782493) is N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine is CC(C)CCC(C)NCCSc1ncc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine?
The InChIKey is SWFHOUIOARBYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-10(2)4-5-11(3)13-8-9-16-12-14-6-7-15-12/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,14,15).
What are the key properties of N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine?
N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine has a molecular weight of 241.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine is sourced from PubChem (CID 107782493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).