2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium

C13H19N2S+ — CID 3741244

IUPAC2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESCc1ccc(CSC2=[NH+]CCCN2)cc1C
InChIInChI=1S/C13H18N2S/c1-10-4-5-12(8-11(10)2)9-16-13-14-6-3-7-15-13/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,15)/p+1
InChIKeyHHZKVELRBGXHKO-UHFFFAOYSA-O
MW235.38 g/mol
LogP0.97
Rot. Bonds2

About 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium

2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium (PubChem CID 3741244) has the molecular formula C13H19N2S+ and a molecular weight of 235.38 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium
PubChem CID3741244
Molecular FormulaC13H19N2S+
Molecular Weight235.38 g/mol
Exact Mass235.13
IUPAC Name2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESCc1ccc(CSC2=[NH+]CCCN2)cc1C
InChIInChI=1S/C13H18N2S/c1-10-4-5-12(8-11(10)2)9-16-13-14-6-3-7-15-13/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,15)/p+1
InChIKeyHHZKVELRBGXHKO-UHFFFAOYSA-O
XLogP0.97
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783
2-{[(3-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 1711657
2-(Benzylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 2806603
2-Benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium;chloride
CID 2806602
Pseudourea, 1,3-diisopropyl-2-(1-naphthylmethyl)-2-thio-, hydrochloride
CID 203305
2-[[3-(Trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 2803727
2-[[2-(2-phenylethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 145985083
4-(1,4,5,6-Tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide
CID 2803052
2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride
CID 2806832
2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 2806833
2-[[3-(Trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride
CID 45108697

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium (CID 3741244) is 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium is Cc1ccc(CSC2=[NH+]CCCN2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The InChIKey is HHZKVELRBGXHKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2S/c1-10-4-5-12(8-11(10)2)9-16-13-14-6-3-7-15-13/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,15)/p+1.
What are the key properties of 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium has a molecular weight of 235.38 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium is sourced from PubChem (CID 3741244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).