4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine

C8H17N3S — CID 23395630

IUPAC4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCCCCNCC1CSC(N)=N1
InChIInChI=1S/C8H17N3S/c1-2-3-4-10-5-7-6-12-8(9)11-7/h7,10H,2-6H2,1H3,(H2,9,11)
InChIKeyARDRCIIEUFKKEB-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.81
Rot. Bonds5

About 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine

4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 23395630) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID23395630
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCCCCNCC1CSC(N)=N1
InChIInChI=1S/C8H17N3S/c1-2-3-4-10-5-7-6-12-8(9)11-7/h7,10H,2-6H2,1H3,(H2,9,11)
InChIKeyARDRCIIEUFKKEB-UHFFFAOYSA-N
XLogP0.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.81
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-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 23395630) is 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine is CCCCNCC1CSC(N)=N1.
What is the InChIKey of 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is ARDRCIIEUFKKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-2-3-4-10-5-7-6-12-8(9)11-7/h7,10H,2-6H2,1H3,(H2,9,11).
What are the key properties of 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 187.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminomethyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 23395630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).