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

C12H26N2O2S — CID 54981261

IUPAC4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine
SMILESCOCCN(CCOC)C1(CN)CCSCC1
InChIInChI=1S/C12H26N2O2S/c1-15-7-5-14(6-8-16-2)12(11-13)3-9-17-10-4-12/h3-11,13H2,1-2H3
InChIKeyBRTFULWBEZOAGF-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.81
Rot. Bonds8

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

4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine (PubChem CID 54981261) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine
PubChem CID54981261
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine
SMILESCOCCN(CCOC)C1(CN)CCSCC1
InChIInChI=1S/C12H26N2O2S/c1-15-7-5-14(6-8-16-2)12(11-13)3-9-17-10-4-12/h3-11,13H2,1-2H3
InChIKeyBRTFULWBEZOAGF-UHFFFAOYSA-N
XLogP0.81
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine (CID 54981261) is 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine is COCCN(CCOC)C1(CN)CCSCC1.
What is the InChIKey of 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine?
The InChIKey is BRTFULWBEZOAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-15-7-5-14(6-8-16-2)12(11-13)3-9-17-10-4-12/h3-11,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine?
4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine has a molecular weight of 262.42 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N,N-bis(2-methoxyethyl)thian-4-amine is sourced from PubChem (CID 54981261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).