1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine

C9H20N4S — CID 103065584

IUPAC1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine
SMILESCC(C)C/N=C(\NN)NC1CCSC1
InChIInChI=1S/C9H20N4S/c1-7(2)5-11-9(13-10)12-8-3-4-14-6-8/h7-8H,3-6,10H2,1-2H3,(H2,11,12,13)
InChIKeyDTJAZZQCXTUXTQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.56
Rot. Bonds3

About 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine

1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine (PubChem CID 103065584) has the molecular formula C9H20N4S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine
PubChem CID103065584
Molecular FormulaC9H20N4S
Molecular Weight216.35 g/mol
Exact Mass216.14
IUPAC Name1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine
SMILESCC(C)C/N=C(\NN)NC1CCSC1
InChIInChI=1S/C9H20N4S/c1-7(2)5-11-9(13-10)12-8-3-4-14-6-8/h7-8H,3-6,10H2,1-2H3,(H2,11,12,13)
InChIKeyDTJAZZQCXTUXTQ-UHFFFAOYSA-N
XLogP0.56
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.56
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-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine?
The IUPAC name of 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine (CID 103065584) is 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine.
What is the SMILES notation for 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine?
The canonical SMILES for 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine is CC(C)C/N=C(\NN)NC1CCSC1.
What is the InChIKey of 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine?
The InChIKey is DTJAZZQCXTUXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S/c1-7(2)5-11-9(13-10)12-8-3-4-14-6-8/h7-8H,3-6,10H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine?
1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine has a molecular weight of 216.35 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-methylpropyl)-3-(thiolan-3-yl)guanidine is sourced from PubChem (CID 103065584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).