6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione

C12H13N3O2S3 — CID 118963290

IUPAC6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione
SMILESOC(COc1ccccc1)CSc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C12H13N3O2S3/c16-8(6-17-9-4-2-1-3-5-9)7-20-12-14-10(18)13-11(19)15-12/h1-5,8,16H,6-7H2,(H2,13,14,15,18,19)
InChIKeyOMROLVWKIHRMQM-UHFFFAOYSA-N
MW327.46 g/mol
LogP2.73
Rot. Bonds6

About 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione

6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione (PubChem CID 118963290) has the molecular formula C12H13N3O2S3 and a molecular weight of 327.46 g/mol. Its IUPAC name is 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione
PubChem CID118963290
Molecular FormulaC12H13N3O2S3
Molecular Weight327.46 g/mol
Exact Mass327.02
IUPAC Name6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione
SMILESOC(COc1ccccc1)CSc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C12H13N3O2S3/c16-8(6-17-9-4-2-1-3-5-9)7-20-12-14-10(18)13-11(19)15-12/h1-5,8,16H,6-7H2,(H2,13,14,15,18,19)
InChIKeyOMROLVWKIHRMQM-UHFFFAOYSA-N
XLogP2.73
TPSA73.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione 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

1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 2842739
(2R)-1-(4-methylquinazolin-2-yl)sulfanyl-3-phenoxypropan-2-ol
CID 935771
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
CID 11472217
1-[(5-methyl-2-pyridinyl)sulfanyl]-3-phenoxypropan-2-ol
CID 110897911
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
CID 19370558
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 10857
3-phenoxypropane-1,2-diol
CID 158587241

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione (CID 118963290) is 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione is OC(COc1ccccc1)CSc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is OMROLVWKIHRMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S3/c16-8(6-17-9-4-2-1-3-5-9)7-20-12-14-10(18)13-11(19)15-12/h1-5,8,16H,6-7H2,(H2,13,14,15,18,19).
What are the key properties of 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione?
6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 327.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 118963290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).