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

C11H14N2S — CID 2806603

IUPAC2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESc1ccc(CSC2=NCCCN2)cc1
InChIInChI=1S/C11H14N2S/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)
InChIKeyRCBJIUDXQOQJEO-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.27
Rot. Bonds2

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

2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 2806603) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine
PubChem CID2806603
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESc1ccc(CSC2=NCCCN2)cc1
InChIInChI=1S/C11H14N2S/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)
InChIKeyRCBJIUDXQOQJEO-UHFFFAOYSA-N
XLogP2.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.27
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
2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783
4-((4,5-dihydro-1H-imidazol-2-ylthio)methyl)benzonitrile hydrobromide
CID 16195986

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine (CID 2806603) is 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine is c1ccc(CSC2=NCCCN2)cc1.
What is the InChIKey of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is RCBJIUDXQOQJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/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).
What are the key properties of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine?
2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 206.31 g/mol, XLogP of 2.27, 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 is sourced from PubChem (CID 2806603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).