4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one

C12H23N3OS — CID 106381790

IUPAC4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CC(CN)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C12H23N3OS/c1-9(2)5-10(6-13)3-4-14-7-11-8-17-12(16)15-11/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)
InChIKeyKVGACXFVVUXYIK-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.54
Rot. Bonds8

About 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381790) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381790
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CC(CN)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C12H23N3OS/c1-9(2)5-10(6-13)3-4-14-7-11-8-17-12(16)15-11/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)
InChIKeyKVGACXFVVUXYIK-UHFFFAOYSA-N
XLogP1.54
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.54
H-Bond Donors ≤ 53
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-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106381790) is 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one is CC(C)CC(CN)CCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is KVGACXFVVUXYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-9(2)5-10(6-13)3-4-14-7-11-8-17-12(16)15-11/h8-10,14H,3-7,13H2,1-2H3,(H,15,16).
What are the key properties of 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 257.40 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(aminomethyl)-5-methylhexyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).