1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine

C12H21N3S — CID 103734493

IUPAC1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine
SMILESC#CCSCC/N=C(\N)NC1CCCCC1
InChIInChI=1S/C12H21N3S/c1-2-9-16-10-8-14-12(13)15-11-6-4-3-5-7-11/h1,11H,3-10H2,(H3,13,14,15)
InChIKeyQGAWFOGITXHXCU-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.59
Rot. Bonds5

About 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine

1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine (PubChem CID 103734493) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine
PubChem CID103734493
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine
SMILESC#CCSCC/N=C(\N)NC1CCCCC1
InChIInChI=1S/C12H21N3S/c1-2-9-16-10-8-14-12(13)15-11-6-4-3-5-7-11/h1,11H,3-10H2,(H3,13,14,15)
InChIKeyQGAWFOGITXHXCU-UHFFFAOYSA-N
XLogP1.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-2-(2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119117536
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119148066
1-cyclohexyl-2-[2-(3,5-difluorophenyl)ethyl]guanidine
CID 62615976
1-cyclohexyl-2-(3,3-dimethylbutyl)guanidine
CID 115612324
1-cyclohexyl-2-ethylguanidine
CID 18727697
3-[[amino-(cyclopentylamino)methylidene]amino]propanamide
CID 62364509
1-cyclohexyl-2-(3-hydroxybutyl)guanidine
CID 64911703
1-cyclohexyl-2-octylguanidine
CID 113337391
1-cyclohexyl-2-(2-phenylethyl)guanidine
CID 62364481
1-cyclohexyl-2-(2-ethoxyethyl)guanidine
CID 62363423
1-cyclobutyl-2-(cycloheptylmethyl)guanidine
CID 122097653
2-[(1-cyanocyclobutyl)methyl]-1-cycloheptylguanidine
CID 122099517

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine?
The IUPAC name of 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine (CID 103734493) is 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine is C#CCSCC/N=C(\N)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine?
The InChIKey is QGAWFOGITXHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-2-9-16-10-8-14-12(13)15-11-6-4-3-5-7-11/h1,11H,3-10H2,(H3,13,14,15).
What are the key properties of 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine?
1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine has a molecular weight of 239.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-prop-2-ynylsulfanylethyl)guanidine is sourced from PubChem (CID 103734493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).