1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine

C9H19N3OS — CID 71568715

IUPAC1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine
SMILESN/C(=N\CCS)NC1CCC(O)CC1
InChIInChI=1S/C9H19N3OS/c10-9(11-5-6-14)12-7-1-3-8(13)4-2-7/h7-8,13-14H,1-6H2,(H3,10,11,12)
InChIKeyMLBOEMIOHSLZQF-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.12
Rot. Bonds3

About 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine

1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine (PubChem CID 71568715) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine
PubChem CID71568715
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine
SMILESN/C(=N\CCS)NC1CCC(O)CC1
InChIInChI=1S/C9H19N3OS/c10-9(11-5-6-14)12-7-1-3-8(13)4-2-7/h7-8,13-14H,1-6H2,(H3,10,11,12)
InChIKeyMLBOEMIOHSLZQF-UHFFFAOYSA-N
XLogP0.12
TPSA70.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine?
The IUPAC name of 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine (CID 71568715) is 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine is N/C(=N\CCS)NC1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine?
The InChIKey is MLBOEMIOHSLZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c10-9(11-5-6-14)12-7-1-3-8(13)4-2-7/h7-8,13-14H,1-6H2,(H3,10,11,12).
What are the key properties of 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine?
1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine has a molecular weight of 217.34 g/mol, XLogP of 0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-2-(2-sulfanylethyl)guanidine is sourced from PubChem (CID 71568715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).