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

C15H20N2S2 — CID 82423186

IUPACN-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(CSc2ccccc2)s1
InChIInChI=1S/C15H20N2S2/c1-2-3-9-16-10-14-11-17-15(19-14)12-18-13-7-5-4-6-8-13/h4-8,11,16H,2-3,9-10,12H2,1H3
InChIKeyRMPUTBHZXLYIEG-UHFFFAOYSA-N
MW292.47 g/mol
LogP4.33
Rot. Bonds8

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

N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82423186) has the molecular formula C15H20N2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82423186
Molecular FormulaC15H20N2S2
Molecular Weight292.47 g/mol
Exact Mass292.11
IUPAC NameN-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(CSc2ccccc2)s1
InChIInChI=1S/C15H20N2S2/c1-2-3-9-16-10-14-11-17-15(19-14)12-18-13-7-5-4-6-8-13/h4-8,11,16H,2-3,9-10,12H2,1H3
InChIKeyRMPUTBHZXLYIEG-UHFFFAOYSA-N
XLogP4.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.33
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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Related Compounds

N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
N-[[2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82514648
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422787
N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422590
N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82425126
N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423033
N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423142
N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422878
N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423990
N-[[2-(cyclopentylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65140276
N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride
CID 13159319
N'-[(2-ethyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60982775

Frequently Asked Questions

What is the IUPAC name of N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82423186) is N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1cnc(CSc2ccccc2)s1.
What is the InChIKey of N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is RMPUTBHZXLYIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S2/c1-2-3-9-16-10-14-11-17-15(19-14)12-18-13-7-5-4-6-8-13/h4-8,11,16H,2-3,9-10,12H2,1H3.
What are the key properties of N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 292.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82423186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).