N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

C17H23N3S — CID 6498241

IUPACN-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCC(C)c1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C17H23N3S/c1-14(2)16-7-5-15(6-8-16)13-18-9-4-12-21-17-19-10-3-11-20-17/h3,5-8,10-11,14,18H,4,9,12-13H2,1-2H3
InChIKeyFXYUGLSICGQBAT-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.87
Rot. Bonds8

About N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498241) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498241
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCC(C)c1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C17H23N3S/c1-14(2)16-7-5-15(6-8-16)13-18-9-4-12-21-17-19-10-3-11-20-17/h3,5-8,10-11,14,18H,4,9,12-13H2,1-2H3
InChIKeyFXYUGLSICGQBAT-UHFFFAOYSA-N
XLogP3.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.87
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-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498241) is N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is CC(C)c1ccc(CNCCCSc2ncccn2)cc1.
What is the InChIKey of N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is FXYUGLSICGQBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-14(2)16-7-5-15(6-8-16)13-18-9-4-12-21-17-19-10-3-11-20-17/h3,5-8,10-11,14,18H,4,9,12-13H2,1-2H3.
What are the key properties of N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).