2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione

C20H20N2S2 — CID 11544872

IUPAC2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione
SMILESCc1cc(C)cc(Cn2c(SCc3ccccc3)nccc2=S)c1
InChIInChI=1S/C20H20N2S2/c1-15-10-16(2)12-18(11-15)13-22-19(23)8-9-21-20(22)24-14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyMXRFVWDIDHIRJN-UHFFFAOYSA-N
MW352.53 g/mol
LogP5.57
Rot. Bonds5

About 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione

2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione (PubChem CID 11544872) has the molecular formula C20H20N2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione
PubChem CID11544872
Molecular FormulaC20H20N2S2
Molecular Weight352.53 g/mol
Exact Mass352.11
IUPAC Name2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione
SMILESCc1cc(C)cc(Cn2c(SCc3ccccc3)nccc2=S)c1
InChIInChI=1S/C20H20N2S2/c1-15-10-16(2)12-18(11-15)13-22-19(23)8-9-21-20(22)24-14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyMXRFVWDIDHIRJN-UHFFFAOYSA-N
XLogP5.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrochloride
CID 20407621
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
CID 44582558
(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969024
1,5-Dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione
CID 10736945
2-[1-[(3,5-Dimethylphenyl)methyl]-6-thioxo-pyrimidin-2-yl]sulfanylacetonitrile
CID 11573022
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
CID 44582557
5-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162663753
3-methyl-5-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162671969
4-(4-Methylphenyl)-2-(2-phenyl-1-azaethylidene)-3-benzyl-1,3-thiazoline
CID 2131707
N-(3-benzyl-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2(3H)-ylidene)-N-methylamine
CID 45035650
Dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium
CID 91802486
N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 3096480

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione?
The IUPAC name of 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione (CID 11544872) is 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione.
What is the SMILES notation for 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione?
The canonical SMILES for 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione is Cc1cc(C)cc(Cn2c(SCc3ccccc3)nccc2=S)c1.
What is the InChIKey of 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione?
The InChIKey is MXRFVWDIDHIRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S2/c1-15-10-16(2)12-18(11-15)13-22-19(23)8-9-21-20(22)24-14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione?
2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione has a molecular weight of 352.53 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione is sourced from PubChem (CID 11544872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).