2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride

C11H18ClN3S2 — CID 71643270

IUPAC2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride
SMILESCSc1nccc(SCC2CCNCC2)n1.Cl
InChIInChI=1S/C11H17N3S2.ClH/c1-15-11-13-7-4-10(14-11)16-8-9-2-5-12-6-3-9;/h4,7,9,12H,2-3,5-6,8H2,1H3;1H
InChIKeyQPUXJNUTMQJLGL-UHFFFAOYSA-N
MW291.87 g/mol
LogP2.71
Rot. Bonds4

About 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride

2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride (PubChem CID 71643270) has the molecular formula C11H18ClN3S2 and a molecular weight of 291.87 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride
PubChem CID71643270
Molecular FormulaC11H18ClN3S2
Molecular Weight291.87 g/mol
Exact Mass291.06
IUPAC Name2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride
SMILESCSc1nccc(SCC2CCNCC2)n1.Cl
InChIInChI=1S/C11H17N3S2.ClH/c1-15-11-13-7-4-10(14-11)16-8-9-2-5-12-6-3-9;/h4,7,9,12H,2-3,5-6,8H2,1H3;1H
InChIKeyQPUXJNUTMQJLGL-UHFFFAOYSA-N
XLogP2.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.87
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethanamine, 2,2'-(2,4-pyrimidinediylbis(thio))bis(N,N-diethyl-, dihydrochloride
CID 56778
4-Ethylsulfanylpyrimidin-2-amine
CID 238737
4-[2-(Diethylamino)ethylsulfanyl]pyrimidin-2-amine;hydrochloride
CID 54598821
2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 63696083
2,2,2-trifluoro-N-(2-pyrimidin-4-ylsulfanylethyl)ethanamine
CID 63697860
3,3,3-Trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propan-1-amine
CID 103371688
N-[(4-fluoropiperidin-4-yl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 166600470
2,4-Bis(ethylsulfanyl)pyrimidine
CID 264937
4-[5-(Propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride
CID 54604930
2-(4-piperidinylthio)Pyrimidine
CID 28815141
4-methylsulfanyl-N-propan-2-ylpyrimidin-2-amine
CID 58336921
2-Pyrimidin-4-ylsulfanylethanamine
CID 58684040

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride?
The IUPAC name of 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride (CID 71643270) is 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride.
What is the SMILES notation for 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride?
The canonical SMILES for 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride is CSc1nccc(SCC2CCNCC2)n1.Cl.
What is the InChIKey of 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride?
The InChIKey is QPUXJNUTMQJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S2.ClH/c1-15-11-13-7-4-10(14-11)16-8-9-2-5-12-6-3-9;/h4,7,9,12H,2-3,5-6,8H2,1H3;1H.
What are the key properties of 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride?
2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride has a molecular weight of 291.87 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride is sourced from PubChem (CID 71643270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).