1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine

C13H26N4S — CID 104887766

IUPAC1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine
SMILESCC1(C/N=C(\NN)NC2CCCCC2)CCCS1
InChIInChI=1S/C13H26N4S/c1-13(8-5-9-18-13)10-15-12(17-14)16-11-6-3-2-4-7-11/h11H,2-10,14H2,1H3,(H2,15,16,17)
InChIKeyQBKAKNOKKXIPID-UHFFFAOYSA-N
MW270.45 g/mol
LogP2.01
Rot. Bonds3

About 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine

1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine (PubChem CID 104887766) has the molecular formula C13H26N4S and a molecular weight of 270.45 g/mol. Its IUPAC name is 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine
PubChem CID104887766
Molecular FormulaC13H26N4S
Molecular Weight270.45 g/mol
Exact Mass270.19
IUPAC Name1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine
SMILESCC1(C/N=C(\NN)NC2CCCCC2)CCCS1
InChIInChI=1S/C13H26N4S/c1-13(8-5-9-18-13)10-15-12(17-14)16-11-6-3-2-4-7-11/h11H,2-10,14H2,1H3,(H2,15,16,17)
InChIKeyQBKAKNOKKXIPID-UHFFFAOYSA-N
XLogP2.01
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine?
The IUPAC name of 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine (CID 104887766) is 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine?
The canonical SMILES for 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine is CC1(C/N=C(\NN)NC2CCCCC2)CCCS1.
What is the InChIKey of 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine?
The InChIKey is QBKAKNOKKXIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S/c1-13(8-5-9-18-13)10-15-12(17-14)16-11-6-3-2-4-7-11/h11H,2-10,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine?
1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine has a molecular weight of 270.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclohexyl-2-[(2-methylthiolan-2-yl)methyl]guanidine is sourced from PubChem (CID 104887766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).