N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

C13H22N2S2 — CID 82436687

IUPACN-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1sc(CSC)nc1C1CC1
InChIInChI=1S/C13H22N2S2/c1-3-4-7-14-8-11-13(10-5-6-10)15-12(17-11)9-16-2/h10,14H,3-9H2,1-2H3
InChIKeyDYCKQHPVEZXBKQ-UHFFFAOYSA-N
MW270.47 g/mol
LogP3.77
Rot. Bonds8

About N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82436687) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82436687
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC NameN-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1sc(CSC)nc1C1CC1
InChIInChI=1S/C13H22N2S2/c1-3-4-7-14-8-11-13(10-5-6-10)15-12(17-11)9-16-2/h10,14H,3-9H2,1-2H3
InChIKeyDYCKQHPVEZXBKQ-UHFFFAOYSA-N
XLogP3.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
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 N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82436687) is N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1sc(CSC)nc1C1CC1.
What is the InChIKey of N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is DYCKQHPVEZXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-3-4-7-14-8-11-13(10-5-6-10)15-12(17-11)9-16-2/h10,14H,3-9H2,1-2H3.
What are the key properties of N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 270.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82436687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).