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

C17H24ClN2S- — CID 45108820

IUPAC2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride
SMILES[Cl-].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/p-1
InChIKeyMJTRGMSQUBRGGQ-UHFFFAOYSA-M
MW323.91 g/mol
LogP1.32
Rot. Bonds3

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

2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride (PubChem CID 45108820) has the molecular formula C17H24ClN2S- and a molecular weight of 323.91 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride.

Molecular Properties

Compound Name2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride
PubChem CID45108820
Molecular FormulaC17H24ClN2S-
Molecular Weight323.91 g/mol
Exact Mass323.14
IUPAC Name2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride
SMILES[Cl-].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/p-1
InChIKeyMJTRGMSQUBRGGQ-UHFFFAOYSA-M
XLogP1.32
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.91
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
CID 73354132
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
Pseudourea, 1,3-dicyclohexyl-2-(3-phenylpropyl)-2-thio-, hydrobromide
CID 203821
2-Benzyl-1,3-dicyclohexyl-isothiourea
CID 203317
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;hydrochloride
CID 2806815
1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806816

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride?
The IUPAC name of 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride (CID 45108820) is 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride.
What is the SMILES notation for 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride?
The canonical SMILES for 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride is [Cl-].c1ccc(CSC2=NCCCN2C2CCCCC2)cc1.
What is the InChIKey of 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride?
The InChIKey is MJTRGMSQUBRGGQ-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride?
2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride has a molecular weight of 323.91 g/mol, XLogP of 1.32, 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 chloride is sourced from PubChem (CID 45108820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).