5-(4-methylphenyl)-1,3,5-triazinane-2-thione

C10H13N3S — CID 20632659

IUPAC5-(4-methylphenyl)-1,3,5-triazinane-2-thione
SMILESCc1ccc(N2CNC(=S)NC2)cc1
InChIInChI=1S/C10H13N3S/c1-8-2-4-9(5-3-8)13-6-11-10(14)12-7-13/h2-5H,6-7H2,1H3,(H2,11,12,14)
InChIKeyNGNBGVPEDDSDEY-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.19
Rot. Bonds1

About 5-(4-methylphenyl)-1,3,5-triazinane-2-thione

5-(4-methylphenyl)-1,3,5-triazinane-2-thione (PubChem CID 20632659) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(4-methylphenyl)-1,3,5-triazinane-2-thione
PubChem CID20632659
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name5-(4-methylphenyl)-1,3,5-triazinane-2-thione
SMILESCc1ccc(N2CNC(=S)NC2)cc1
InChIInChI=1S/C10H13N3S/c1-8-2-4-9(5-3-8)13-6-11-10(14)12-7-13/h2-5H,6-7H2,1H3,(H2,11,12,14)
InChIKeyNGNBGVPEDDSDEY-UHFFFAOYSA-N
XLogP1.19
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-sulfanylidene-1,3,5-triazinan-1-yl)phenyl]-1,3,5-triazinane-2-thione
CID 20632652
1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
CID 25224322
(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine
CID 95438756
3-(4-methylphenyl)-1,5,3-dithiazepane
CID 71695757
1,3-bis(4-methylphenyl)-1,3-diazinane
CID 22020050
ethane;1-(4-methylphenyl)pyrrolidine;prop-1-ene
CID 145031830
8-(4-methylphenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 152824720
(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine
CID 161139081
4,4-difluoro-1-(4-methylphenyl)piperidine;ethane
CID 145061539
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(4-methylphenyl)-1,3,5-triazinane-2-thione (CID 20632659) is 5-(4-methylphenyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(4-methylphenyl)-1,3,5-triazinane-2-thione is Cc1ccc(N2CNC(=S)NC2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The InChIKey is NGNBGVPEDDSDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-8-2-4-9(5-3-8)13-6-11-10(14)12-7-13/h2-5H,6-7H2,1H3,(H2,11,12,14).
What are the key properties of 5-(4-methylphenyl)-1,3,5-triazinane-2-thione?
5-(4-methylphenyl)-1,3,5-triazinane-2-thione has a molecular weight of 207.30 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 20632659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).