N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine

C9H15N3S — CID 63698184

IUPACN-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine
SMILESCCNCCCSc1ccncn1
InChIInChI=1S/C9H15N3S/c1-2-10-5-3-7-13-9-4-6-11-8-12-9/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyPKUCWCLDKVSLPA-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.57
Rot. Bonds6

About N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine

N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine (PubChem CID 63698184) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine
PubChem CID63698184
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC NameN-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine
SMILESCCNCCCSc1ccncn1
InChIInChI=1S/C9H15N3S/c1-2-10-5-3-7-13-9-4-6-11-8-12-9/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyPKUCWCLDKVSLPA-UHFFFAOYSA-N
XLogP1.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.57
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-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine?
The IUPAC name of N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine (CID 63698184) is N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine?
The canonical SMILES for N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine is CCNCCCSc1ccncn1.
What is the InChIKey of N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine?
The InChIKey is PKUCWCLDKVSLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-2-10-5-3-7-13-9-4-6-11-8-12-9/h4,6,8,10H,2-3,5,7H2,1H3.
What are the key properties of N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine?
N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine has a molecular weight of 197.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-pyrimidin-4-ylsulfanylpropan-1-amine is sourced from PubChem (CID 63698184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).