(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine

C14H16ClN3S — CID 103431990

IUPAC(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
SMILESCc1nc(CSc2cccc(Cl)c2)ncc1[C@H](C)N
InChIInChI=1S/C14H16ClN3S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-4-11(15)6-12/h3-7,9H,8,16H2,1-2H3/t9-/m0/s1
InChIKeyPFZJMHUAIRIXRJ-VIFPVBQESA-N
MW293.82 g/mol
LogP3.75
Rot. Bonds4

About (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine

(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine (PubChem CID 103431990) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
PubChem CID103431990
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
SMILESCc1nc(CSc2cccc(Cl)c2)ncc1[C@H](C)N
InChIInChI=1S/C14H16ClN3S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-4-11(15)6-12/h3-7,9H,8,16H2,1-2H3/t9-/m0/s1
InChIKeyPFZJMHUAIRIXRJ-VIFPVBQESA-N
XLogP3.75
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 66144008
1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine
CID 66148956
[2-[(3-chlorophenyl)sulfanylmethyl]-5-methylpyrimidin-4-yl]methanol
CID 114245024
(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431448
(1R)-1-[4-methyl-2-(methylsulfanylmethyl)pyrimidin-5-yl]ethanamine
CID 94587549
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66144009
2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-amine
CID 66146663
[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methanol
CID 66148333
2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66148532
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909517
2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine
CID 66054946

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine?
The IUPAC name of (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine (CID 103431990) is (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine is Cc1nc(CSc2cccc(Cl)c2)ncc1[C@H](C)N.
What is the InChIKey of (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine?
The InChIKey is PFZJMHUAIRIXRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-4-11(15)6-12/h3-7,9H,8,16H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine?
(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine has a molecular weight of 293.82 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine is sourced from PubChem (CID 103431990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).