N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine

C13H23N3S — CID 62578765

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine
SMILESCC(CNC1CCCCC1)Sc1nccn1C
InChIInChI=1S/C13H23N3S/c1-11(17-13-14-8-9-16(13)2)10-15-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3
InChIKeyHUDSPCHUBZQHOS-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.82
Rot. Bonds5

About N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine

N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine (PubChem CID 62578765) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine
PubChem CID62578765
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine
SMILESCC(CNC1CCCCC1)Sc1nccn1C
InChIInChI=1S/C13H23N3S/c1-11(17-13-14-8-9-16(13)2)10-15-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3
InChIKeyHUDSPCHUBZQHOS-UHFFFAOYSA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine (CID 62578765) is N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine is CC(CNC1CCCCC1)Sc1nccn1C.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine?
The InChIKey is HUDSPCHUBZQHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11(17-13-14-8-9-16(13)2)10-15-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3.
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine?
N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine has a molecular weight of 253.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine is sourced from PubChem (CID 62578765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).