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

C9H19N3S — CID 62361659

IUPAC1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine
SMILESCC(C)/N=C(\N)N(C)C1CCSC1
InChIInChI=1S/C9H19N3S/c1-7(2)11-9(10)12(3)8-4-5-13-6-8/h7-8H,4-6H2,1-3H3,(H2,10,11)
InChIKeyNPKXIHBJFWVJDS-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.15
Rot. Bonds2

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

1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine (PubChem CID 62361659) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine
PubChem CID62361659
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine
SMILESCC(C)/N=C(\N)N(C)C1CCSC1
InChIInChI=1S/C9H19N3S/c1-7(2)11-9(10)12(3)8-4-5-13-6-8/h7-8H,4-6H2,1-3H3,(H2,10,11)
InChIKeyNPKXIHBJFWVJDS-UHFFFAOYSA-N
XLogP1.15
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine?
The IUPAC name of 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine (CID 62361659) is 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine.
What is the SMILES notation for 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine?
The canonical SMILES for 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine is CC(C)/N=C(\N)N(C)C1CCSC1.
What is the InChIKey of 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine?
The InChIKey is NPKXIHBJFWVJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-7(2)11-9(10)12(3)8-4-5-13-6-8/h7-8H,4-6H2,1-3H3,(H2,10,11).
What are the key properties of 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine?
1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine has a molecular weight of 201.34 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propan-2-yl-1-(thiolan-3-yl)guanidine is sourced from PubChem (CID 62361659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).