3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine

C17H31N3S — CID 143854666

IUPAC3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine
SMILESCN(CCCS)/C(=N\C1CCCCC1)NC1CC=CCC1
InChIInChI=1S/C17H31N3S/c1-20(13-8-14-21)17(18-15-9-4-2-5-10-15)19-16-11-6-3-7-12-16/h2,4,15-16,21H,3,5-14H2,1H3,(H,18,19)
InChIKeyNWMPJNBFTAINOM-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.63
Rot. Bonds5

About 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine

3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine (PubChem CID 143854666) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine.

Molecular Properties

Compound Name3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine
PubChem CID143854666
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC Name3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine
SMILESCN(CCCS)/C(=N\C1CCCCC1)NC1CC=CCC1
InChIInChI=1S/C17H31N3S/c1-20(13-8-14-21)17(18-15-9-4-2-5-10-15)19-16-11-6-3-7-12-16/h2,4,15-16,21H,3,5-14H2,1H3,(H,18,19)
InChIKeyNWMPJNBFTAINOM-UHFFFAOYSA-N
XLogP3.63
TPSA27.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine?
The IUPAC name of 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine (CID 143854666) is 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine.
What is the SMILES notation for 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine?
The canonical SMILES for 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine is CN(CCCS)/C(=N\C1CCCCC1)NC1CC=CCC1.
What is the InChIKey of 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine?
The InChIKey is NWMPJNBFTAINOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-20(13-8-14-21)17(18-15-9-4-2-5-10-15)19-16-11-6-3-7-12-16/h2,4,15-16,21H,3,5-14H2,1H3,(H,18,19).
What are the key properties of 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine?
3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine has a molecular weight of 309.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-yl-2-cyclohexyl-1-methyl-1-(3-sulfanylpropyl)guanidine is sourced from PubChem (CID 143854666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).