2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine

C10H21N3S — CID 80528023

IUPAC2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1(C)CCCS1
InChIInChI=1S/C10H21N3S/c1-3-6-12-9(11)13-8-10(2)5-4-7-14-10/h3-8H2,1-2H3,(H3,11,12,13)
InChIKeyVGWLQRYQSBLHBH-UHFFFAOYSA-N
MW215.37 g/mol
LogP1.59
Rot. Bonds4

About 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine

2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine (PubChem CID 80528023) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine
PubChem CID80528023
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC Name2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1(C)CCCS1
InChIInChI=1S/C10H21N3S/c1-3-6-12-9(11)13-8-10(2)5-4-7-14-10/h3-8H2,1-2H3,(H3,11,12,13)
InChIKeyVGWLQRYQSBLHBH-UHFFFAOYSA-N
XLogP1.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 51.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine?
The IUPAC name of 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine (CID 80528023) is 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine.
What is the SMILES notation for 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine?
The canonical SMILES for 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine is CCCN/C(N)=N/CC1(C)CCCS1.
What is the InChIKey of 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine?
The InChIKey is VGWLQRYQSBLHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S/c1-3-6-12-9(11)13-8-10(2)5-4-7-14-10/h3-8H2,1-2H3,(H3,11,12,13).
What are the key properties of 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine?
2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine has a molecular weight of 215.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine is sourced from PubChem (CID 80528023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).