N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine

C12H19N3S — CID 80636713

IUPACN-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C2CCCCS2)nc1
InChIInChI=1S/C12H19N3S/c1-2-13-7-10-8-14-12(15-9-10)11-5-3-4-6-16-11/h8-9,11,13H,2-7H2,1H3
InChIKeyHNADATBLAYWAKH-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.54
Rot. Bonds4

About N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine

N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine (PubChem CID 80636713) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine
PubChem CID80636713
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC NameN-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C2CCCCS2)nc1
InChIInChI=1S/C12H19N3S/c1-2-13-7-10-8-14-12(15-9-10)11-5-3-4-6-16-11/h8-9,11,13H,2-7H2,1H3
InChIKeyHNADATBLAYWAKH-UHFFFAOYSA-N
XLogP2.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-5-{[(5-methyl-2-pyrimidinyl)thio]methyl}-4-pyrimidinamine
CID 1251567
5-Methyl-4-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-amine
CID 72872800
5-Methyl-2-(piperidin-4-yl)pyrimidine dihydrochloride
CID 165986136
2-{[(4-Amino-2-methylpyrimidin-5-YL)methyl]amino}propane-1-thiol
CID 448671
N~2~-[2-(cyclohexylthio)ethyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine
CID 72845303
1,3-Diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine
CID 86781285
1-[(2R)-1-ethylpiperidin-2-yl]-N-[(2-methylpyrimidin-5-yl)methyl]methanamine
CID 164636442
trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine
CID 164639629
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-5-methylpyrimidin-2-amine
CID 164642526
2-Ethyl-4-fluoro-5-(5-pentyl-1,3-dithian-2-yl)pyrimidine
CID 20162234
4-Fluoro-5-(5-pentyl-1,3-dithian-2-yl)-2-propylpyrimidine
CID 20162267
4-Fluoro-2-heptyl-5-(5-pentyl-1,3-dithian-2-yl)pyrimidine
CID 20162387

Frequently Asked Questions

What is the IUPAC name of N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine (CID 80636713) is N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine is CCNCc1cnc(C2CCCCS2)nc1.
What is the InChIKey of N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine?
The InChIKey is HNADATBLAYWAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-2-13-7-10-8-14-12(15-9-10)11-5-3-4-6-16-11/h8-9,11,13H,2-7H2,1H3.
What are the key properties of N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine?
N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine has a molecular weight of 237.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(thian-2-yl)pyrimidin-5-yl]methyl]ethanamine is sourced from PubChem (CID 80636713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).