4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine

C9H20N2OS — CID 62541314

IUPAC4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine
SMILESCOCCNC1(CN)CCSCC1
InChIInChI=1S/C9H20N2OS/c1-12-5-4-11-9(8-10)2-6-13-7-3-9/h11H,2-8,10H2,1H3
InChIKeyZUNVYJCMJNOYKN-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.45
Rot. Bonds5

About 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine

4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine (PubChem CID 62541314) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine
PubChem CID62541314
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine
SMILESCOCCNC1(CN)CCSCC1
InChIInChI=1S/C9H20N2OS/c1-12-5-4-11-9(8-10)2-6-13-7-3-9/h11H,2-8,10H2,1H3
InChIKeyZUNVYJCMJNOYKN-UHFFFAOYSA-N
XLogP0.45
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine (CID 62541314) is 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine is COCCNC1(CN)CCSCC1.
What is the InChIKey of 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine?
The InChIKey is ZUNVYJCMJNOYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-12-5-4-11-9(8-10)2-6-13-7-3-9/h11H,2-8,10H2,1H3.
What are the key properties of 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine?
4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine has a molecular weight of 204.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-methoxyethyl)thian-4-amine is sourced from PubChem (CID 62541314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).