4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine

C12H24N2OS — CID 114466431

IUPAC4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine
SMILESC=C(C)COCCNC1(CN)CCSCC1
InChIInChI=1S/C12H24N2OS/c1-11(2)9-15-6-5-14-12(10-13)3-7-16-8-4-12/h14H,1,3-10,13H2,2H3
InChIKeyPHWFFROPGCRWQF-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.39
Rot. Bonds7

About 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine

4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine (PubChem CID 114466431) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine
PubChem CID114466431
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine
SMILESC=C(C)COCCNC1(CN)CCSCC1
InChIInChI=1S/C12H24N2OS/c1-11(2)9-15-6-5-14-12(10-13)3-7-16-8-4-12/h14H,1,3-10,13H2,2H3
InChIKeyPHWFFROPGCRWQF-UHFFFAOYSA-N
XLogP1.39
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine (CID 114466431) is 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine is C=C(C)COCCNC1(CN)CCSCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine?
The InChIKey is PHWFFROPGCRWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-11(2)9-15-6-5-14-12(10-13)3-7-16-8-4-12/h14H,1,3-10,13H2,2H3.
What are the key properties of 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine?
4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine has a molecular weight of 244.40 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine is sourced from PubChem (CID 114466431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).