4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine

C10H18N2S — CID 130220826

IUPAC4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1C(N)C1=CCC1
InChIInChI=1S/C10H18N2S/c1-12-9-6-13-5-8(9)10(11)7-3-2-4-7/h3,8-10,12H,2,4-6,11H2,1H3
InChIKeyNBFMTTKHFILSQW-UHFFFAOYSA-N
MW198.33 g/mol
LogP0.98
Rot. Bonds3

About 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine

4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine (PubChem CID 130220826) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound Name4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine
PubChem CID130220826
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1C(N)C1=CCC1
InChIInChI=1S/C10H18N2S/c1-12-9-6-13-5-8(9)10(11)7-3-2-4-7/h3,8-10,12H,2,4-6,11H2,1H3
InChIKeyNBFMTTKHFILSQW-UHFFFAOYSA-N
XLogP0.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine?
The IUPAC name of 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine (CID 130220826) is 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine.
What is the SMILES notation for 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine?
The canonical SMILES for 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine is CNC1CSCC1C(N)C1=CCC1.
What is the InChIKey of 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine?
The InChIKey is NBFMTTKHFILSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-12-9-6-13-5-8(9)10(11)7-3-2-4-7/h3,8-10,12H,2,4-6,11H2,1H3.
What are the key properties of 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine?
4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine has a molecular weight of 198.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 130220826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).