N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride

C16H19Cl2N3S — CID 17123419

IUPACN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCl.Clc1ccc(/C=C/CNCCCSc2ncccn2)cc1
InChIInChI=1S/C16H18ClN3S.ClH/c17-15-7-5-14(6-8-15)4-1-9-18-10-3-13-21-16-19-11-2-12-20-16;/h1-2,4-8,11-12,18H,3,9-10,13H2;1H/b4-1+;
InChIKeyGVXXFHQHGJXLET-DYVSEJHDSA-N
MW356.32 g/mol
LogP4.34
Rot. Bonds8

About N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride

N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (PubChem CID 17123419) has the molecular formula C16H19Cl2N3S and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
PubChem CID17123419
Molecular FormulaC16H19Cl2N3S
Molecular Weight356.32 g/mol
Exact Mass355.07
IUPAC NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCl.Clc1ccc(/C=C/CNCCCSc2ncccn2)cc1
InChIInChI=1S/C16H18ClN3S.ClH/c17-15-7-5-14(6-8-15)4-1-9-18-10-3-13-21-16-19-11-2-12-20-16;/h1-2,4-8,11-12,18H,3,9-10,13H2;1H/b4-1+;
InChIKeyGVXXFHQHGJXLET-DYVSEJHDSA-N
XLogP4.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.34
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-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (CID 17123419) is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is Cl.Clc1ccc(/C=C/CNCCCSc2ncccn2)cc1.
What is the InChIKey of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The InChIKey is GVXXFHQHGJXLET-DYVSEJHDSA-N. The full InChI is InChI=1S/C16H18ClN3S.ClH/c17-15-7-5-14(6-8-15)4-1-9-18-10-3-13-21-16-19-11-2-12-20-16;/h1-2,4-8,11-12,18H,3,9-10,13H2;1H/b4-1+;.
What are the key properties of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride has a molecular weight of 356.32 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17123419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).