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

C14H17Cl2N3S — CID 23724428

IUPACN-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCl.Clc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C14H16ClN3S.ClH/c15-13-5-3-12(4-6-13)11-16-7-2-10-19-14-17-8-1-9-18-14;/h1,3-6,8-9,16H,2,7,10-11H2;1H
InChIKeyUTEQGQNUPJSUHF-UHFFFAOYSA-N
MW330.28 g/mol
LogP3.82
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (PubChem CID 23724428) has the molecular formula C14H17Cl2N3S and a molecular weight of 330.28 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
PubChem CID23724428
Molecular FormulaC14H17Cl2N3S
Molecular Weight330.28 g/mol
Exact Mass329.05
IUPAC NameN-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCl.Clc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C14H16ClN3S.ClH/c15-13-5-3-12(4-6-13)11-16-7-2-10-19-14-17-8-1-9-18-14;/h1,3-6,8-9,16H,2,7,10-11H2;1H
InChIKeyUTEQGQNUPJSUHF-UHFFFAOYSA-N
XLogP3.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.82
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-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (CID 23724428) is N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is Cl.Clc1ccc(CNCCCSc2ncccn2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The InChIKey is UTEQGQNUPJSUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S.ClH/c15-13-5-3-12(4-6-13)11-16-7-2-10-19-14-17-8-1-9-18-14;/h1,3-6,8-9,16H,2,7,10-11H2;1H.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride has a molecular weight of 330.28 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 23724428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).