2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride

C17H25ClN2S — CID 2806825

IUPAC2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride
SMILESCl.c1ccc(CSC2=NCCCN2C2CCCCC2)cc1
InChIInChI=1S/C17H24N2S.ClH/c1-3-8-15(9-4-1)14-20-17-18-12-7-13-19(17)16-10-5-2-6-11-16;/h1,3-4,8-9,16H,2,5-7,10-14H2;1H
InChIKeyMJTRGMSQUBRGGQ-UHFFFAOYSA-N
MW324.92 g/mol
LogP4.74
Rot. Bonds3

About 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride

2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride (PubChem CID 2806825) has the molecular formula C17H25ClN2S and a molecular weight of 324.92 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride
PubChem CID2806825
Molecular FormulaC17H25ClN2S
Molecular Weight324.92 g/mol
Exact Mass324.14
IUPAC Name2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride
SMILESCl.c1ccc(CSC2=NCCCN2C2CCCCC2)cc1
InChIInChI=1S/C17H24N2S.ClH/c1-3-8-15(9-4-1)14-20-17-18-12-7-13-19(17)16-10-5-2-6-11-16;/h1,3-4,8-9,16H,2,5-7,10-14H2;1H
InChIKeyMJTRGMSQUBRGGQ-UHFFFAOYSA-N
XLogP4.74
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.92
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride (CID 2806825) is 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride is Cl.c1ccc(CSC2=NCCCN2C2CCCCC2)cc1.
What is the InChIKey of 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride?
The InChIKey is MJTRGMSQUBRGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S.ClH/c1-3-8-15(9-4-1)14-20-17-18-12-7-13-19(17)16-10-5-2-6-11-16;/h1,3-4,8-9,16H,2,5-7,10-14H2;1H.
What are the key properties of 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride?
2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride has a molecular weight of 324.92 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride is sourced from PubChem (CID 2806825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).