1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride

C18H27ClN2S — CID 2806815

IUPAC1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
SMILESCc1ccc(CSC2=NCCCN2C2CCCCC2)cc1.Cl
InChIInChI=1S/C18H26N2S.ClH/c1-15-8-10-16(11-9-15)14-21-18-19-12-5-13-20(18)17-6-3-2-4-7-17;/h8-11,17H,2-7,12-14H2,1H3;1H
InChIKeyWDFFPRVNZDEYRM-UHFFFAOYSA-N
MW338.95 g/mol
LogP5.04
Rot. Bonds3

About 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride

1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride (PubChem CID 2806815) has the molecular formula C18H27ClN2S and a molecular weight of 338.95 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
PubChem CID2806815
Molecular FormulaC18H27ClN2S
Molecular Weight338.95 g/mol
Exact Mass338.16
IUPAC Name1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
SMILESCc1ccc(CSC2=NCCCN2C2CCCCC2)cc1.Cl
InChIInChI=1S/C18H26N2S.ClH/c1-15-8-10-16(11-9-15)14-21-18-19-12-5-13-20(18)17-6-3-2-4-7-17;/h8-11,17H,2-7,12-14H2,1H3;1H
InChIKeyWDFFPRVNZDEYRM-UHFFFAOYSA-N
XLogP5.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.95
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrochloride
CID 20407621
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
CID 44582558
Pseudourea, 2-benzyl-1-cyclohexyl-3-isopropyl-2-thio-, hydrochloride
CID 203293
Pseudourea, 2-benzyl-1,3-dicyclohexyl-2-thio-, hydrochloride
CID 203316
2-Benzyl-1,3-dicyclohexyl-isothiourea
CID 203317
1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806822
1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806830
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
CID 44582557
2-Benzyl-1-cyclohexyl-3-methyl-isothiourea
CID 546141
1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806816
2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride
CID 45108820
benzyl N'-cyclohexyl-N-propan-2-ylcarbamimidothioate
CID 203294

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The IUPAC name of 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride (CID 2806815) is 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride.
What is the SMILES notation for 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The canonical SMILES for 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride is Cc1ccc(CSC2=NCCCN2C2CCCCC2)cc1.Cl.
What is the InChIKey of 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The InChIKey is WDFFPRVNZDEYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S.ClH/c1-15-8-10-16(11-9-15)14-21-18-19-12-5-13-20(18)17-6-3-2-4-7-17;/h8-11,17H,2-7,12-14H2,1H3;1H.
What are the key properties of 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride has a molecular weight of 338.95 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride is sourced from PubChem (CID 2806815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).