3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine

C9H20N4S — CID 104883664

IUPAC3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine
SMILESCC(C)/N=C(\NN)N(C)C1CCSC1
InChIInChI=1S/C9H20N4S/c1-7(2)11-9(12-10)13(3)8-4-5-14-6-8/h7-8H,4-6,10H2,1-3H3,(H,11,12)
InChIKeyMIUUQIFQMHEOBJ-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.65
Rot. Bonds2

About 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine

3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine (PubChem CID 104883664) has the molecular formula C9H20N4S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine
PubChem CID104883664
Molecular FormulaC9H20N4S
Molecular Weight216.35 g/mol
Exact Mass216.14
IUPAC Name3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine
SMILESCC(C)/N=C(\NN)N(C)C1CCSC1
InChIInChI=1S/C9H20N4S/c1-7(2)11-9(12-10)13(3)8-4-5-14-6-8/h7-8H,4-6,10H2,1-3H3,(H,11,12)
InChIKeyMIUUQIFQMHEOBJ-UHFFFAOYSA-N
XLogP0.65
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
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 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine?
The IUPAC name of 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine (CID 104883664) is 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine.
What is the SMILES notation for 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine?
The canonical SMILES for 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine is CC(C)/N=C(\NN)N(C)C1CCSC1.
What is the InChIKey of 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine?
The InChIKey is MIUUQIFQMHEOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S/c1-7(2)11-9(12-10)13(3)8-4-5-14-6-8/h7-8H,4-6,10H2,1-3H3,(H,11,12).
What are the key properties of 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine?
3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine has a molecular weight of 216.35 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine is sourced from PubChem (CID 104883664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).