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

C14H16ClN3S — CID 6498234

IUPACN-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESClc1cccc(CNCCCSc2ncccn2)c1
InChIInChI=1S/C14H16ClN3S/c15-13-5-1-4-12(10-13)11-16-6-3-9-19-14-17-7-2-8-18-14/h1-2,4-5,7-8,10,16H,3,6,9,11H2
InChIKeyLROVPFWBJKGKGM-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.40
Rot. Bonds7

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

N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498234) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498234
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC NameN-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESClc1cccc(CNCCCSc2ncccn2)c1
InChIInChI=1S/C14H16ClN3S/c15-13-5-1-4-12(10-13)11-16-6-3-9-19-14-17-7-2-8-18-14/h1-2,4-5,7-8,10,16H,3,6,9,11H2
InChIKeyLROVPFWBJKGKGM-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.40
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

N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride
CID 53351922
N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
CID 17123329
1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 4719779
N-[(3-chlorophenyl)methyl]-2-fluoroethanamine
CID 80694369
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
CID 6498246
N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 75529958
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
CID 17123419
N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584497
N-[(3-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 4712070
5-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77030098
N-[(3-chlorophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17293862
N-benzyl-2-(3-chlorophenyl)ethanamine
CID 39349071

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498234) is N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is Clc1cccc(CNCCCSc2ncccn2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is LROVPFWBJKGKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c15-13-5-1-4-12(10-13)11-16-6-3-9-19-14-17-7-2-8-18-14/h1-2,4-5,7-8,10,16H,3,6,9,11H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 293.82 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).