2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

C16H27N3S — CID 156632478

IUPAC2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESC[C@@H](NCCn1cc2n(c1=S)CCC2)C1CCCCC1
InChIInChI=1S/C16H27N3S/c1-13(14-6-3-2-4-7-14)17-9-11-18-12-15-8-5-10-19(15)16(18)20/h12-14,17H,2-11H2,1H3/t13-/m1/s1
InChIKeySJSVUAYQGAUGCS-CYBMUJFWSA-N
MW293.48 g/mol
LogP3.52
Rot. Bonds5

About 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (PubChem CID 156632478) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
PubChem CID156632478
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESC[C@@H](NCCn1cc2n(c1=S)CCC2)C1CCCCC1
InChIInChI=1S/C16H27N3S/c1-13(14-6-3-2-4-7-14)17-9-11-18-12-15-8-5-10-19(15)16(18)20/h12-14,17H,2-11H2,1H3/t13-/m1/s1
InChIKeySJSVUAYQGAUGCS-CYBMUJFWSA-N
XLogP3.52
TPSA21.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Cyclohexyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134368074
3-(1-cyclohexylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865316
3-(1-cyclohexylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865512
3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione
CID 81335326
3-(1-cyclohexylpropyl)-4-ethyl-1H-imidazole-2-thione
CID 81335447

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (CID 156632478) is 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is C[C@@H](NCCn1cc2n(c1=S)CCC2)C1CCCCC1.
What is the InChIKey of 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is SJSVUAYQGAUGCS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N3S/c1-13(14-6-3-2-4-7-14)17-9-11-18-12-15-8-5-10-19(15)16(18)20/h12-14,17H,2-11H2,1H3/t13-/m1/s1.
What are the key properties of 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 293.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R)-1-cyclohexylethyl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 156632478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).