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

C12H23N3S — CID 107782431

IUPACN-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSc1ncc[nH]1
InChIInChI=1S/C12H23N3S/c1-3-4-5-6-11(2)13-9-10-16-12-14-7-8-15-12/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,14,15)
InChIKeyIBFUFLXRPGACBM-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.06
Rot. Bonds9

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

N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine (PubChem CID 107782431) 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]heptan-2-amine.

Molecular Properties

Compound NameN-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine
PubChem CID107782431
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSc1ncc[nH]1
InChIInChI=1S/C12H23N3S/c1-3-4-5-6-11(2)13-9-10-16-12-14-7-8-15-12/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,14,15)
InChIKeyIBFUFLXRPGACBM-UHFFFAOYSA-N
XLogP3.06
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.06
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]-5-methylhexan-2-amine
CID 107782493
N-ethyl-5-(1H-imidazol-2-ylsulfanyl)pentan-2-amine
CID 107784010
6-(1H-imidazol-2-ylsulfanyl)-N-methylhexan-2-amine
CID 107783913
1-(1H-imidazol-2-ylsulfanyl)-N-propylpropan-2-amine
CID 107783836
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 62585057
2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one
CID 64611357
N-ethyl-6-(1H-imidazol-2-ylsulfanyl)hexan-3-amine
CID 107783983
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358
N-[2-(2-fluorophenyl)sulfanylethyl]heptan-2-amine
CID 60688009
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
CID 63515827
N-hexan-2-yl-1H-imidazol-2-amine
CID 106569743

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine?
The IUPAC name of N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine (CID 107782431) is N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine?
The canonical SMILES for N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine is CCCCCC(C)NCCSc1ncc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine?
The InChIKey is IBFUFLXRPGACBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-3-4-5-6-11(2)13-9-10-16-12-14-7-8-15-12/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine?
N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine has a molecular weight of 241.40 g/mol, XLogP of 3.06, 9 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]heptan-2-amine is sourced from PubChem (CID 107782431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).