3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione

C20H19N3OS — CID 71670175

IUPAC3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H19N3OS/c1-13-12-20(2,3)22-19(25)23(13)15-10-8-14(9-11-15)18-21-16-6-4-5-7-17(16)24-18/h4-12H,1-3H3,(H,22,25)
InChIKeyCWCZUKNCIPJYOT-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.87
Rot. Bonds2

About 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 71670175) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID71670175
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H19N3OS/c1-13-12-20(2,3)22-19(25)23(13)15-10-8-14(9-11-15)18-21-16-6-4-5-7-17(16)24-18/h4-12H,1-3H3,(H,22,25)
InChIKeyCWCZUKNCIPJYOT-UHFFFAOYSA-N
XLogP4.87
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-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

2-[4-(9H-acridin-10-yl)phenyl]-1,3-benzoxazole
CID 157498338
2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677444
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione
CID 3644585
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole
CID 58489486
2-(4-indol-1-ylphenyl)-1,3-benzoxazole
CID 150646214
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole
CID 23459165
2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
CID 3098445
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 14093478

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 71670175) is 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is CWCZUKNCIPJYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13-12-20(2,3)22-19(25)23(13)15-10-8-14(9-11-15)18-21-16-6-4-5-7-17(16)24-18/h4-12H,1-3H3,(H,22,25).
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 349.46 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 71670175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).