2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride

C11H15ClN2S — CID 2936783

IUPAC2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.c1ccc(CSC2=NCCCN2)cc1
InChIInChI=1S/C11H14N2S.ClH/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11;/h1-3,5-6H,4,7-9H2,(H,12,13);1H
InChIKeyCOPOVRDUHNODMY-UHFFFAOYSA-N
MW242.78 g/mol
LogP2.69
Rot. Bonds2

About 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride

2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride (PubChem CID 2936783) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride
PubChem CID2936783
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.c1ccc(CSC2=NCCCN2)cc1
InChIInChI=1S/C11H14N2S.ClH/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11;/h1-3,5-6H,4,7-9H2,(H,12,13);1H
InChIKeyCOPOVRDUHNODMY-UHFFFAOYSA-N
XLogP2.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2966629
(4,5-Dihydro-thiazol-2-yl)-phenethyl-amine
CID 2404807
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
N-benzyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383596
2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
2-phenylethyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660478
N-Benzyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2339337
benzyl N-cyano-N'-prop-2-enylcarbamimidothioate
CID 5100562
4-(2-Imidazolin-2-ylthiomethyl)benzenecarbonitrile
CID 727439
2-{[(2-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 573297
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
(5r)-5-Methyl-N-(2-Phenylethyl)-4,5-Dihydro-1,3-Thiazol-2-Amine
CID 934585

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride (CID 2936783) is 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride is Cl.c1ccc(CSC2=NCCCN2)cc1.
What is the InChIKey of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The InChIKey is COPOVRDUHNODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S.ClH/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11;/h1-3,5-6H,4,7-9H2,(H,12,13);1H.
What are the key properties of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride?
2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride has a molecular weight of 242.78 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydrochloride is sourced from PubChem (CID 2936783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).