3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine

C15H20N2S2 — CID 115608434

IUPAC3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
SMILESCSC(C)CCNCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H20N2S2/c1-12(18-2)8-9-16-10-15-17-14(11-19-15)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3
InChIKeyHYKQQKVQMPIROB-UHFFFAOYSA-N
MW292.47 g/mol
LogP4.04
Rot. Bonds7

About 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine

3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine (PubChem CID 115608434) has the molecular formula C15H20N2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
PubChem CID115608434
Molecular FormulaC15H20N2S2
Molecular Weight292.47 g/mol
Exact Mass292.11
IUPAC Name3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
SMILESCSC(C)CCNCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H20N2S2/c1-12(18-2)8-9-16-10-15-17-14(11-19-15)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3
InChIKeyHYKQQKVQMPIROB-UHFFFAOYSA-N
XLogP4.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.04
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

3-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 60961920
N',N'-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 62899204
3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 81012215
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]octan-1-amine
CID 115566923
N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543018
3-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-N-propylbutan-1-amine
CID 81018569
3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]butan-1-ol
CID 78998236
2-ethylsulfinyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 115632299
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 79016244
N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 79816985
N,3-dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 81012409
N,N-dimethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methylamino]ethanesulfonamide
CID 106336093

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine (CID 115608434) is 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine is CSC(C)CCNCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine?
The InChIKey is HYKQQKVQMPIROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S2/c1-12(18-2)8-9-16-10-15-17-14(11-19-15)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3.
What are the key properties of 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine?
3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine has a molecular weight of 292.47 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 115608434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).