5-(2-phenylethyl)-1,3,5-triazinane-2-thione

C11H15N3S — CID 738558

IUPAC5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCc2ccccc2)CN1
InChIInChI=1S/C11H15N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,12,13,15)
InChIKeyDERVQHYGLXXOOB-UHFFFAOYSA-N
MW221.33 g/mol
LogP0.92
Rot. Bonds3

About 5-(2-phenylethyl)-1,3,5-triazinane-2-thione

5-(2-phenylethyl)-1,3,5-triazinane-2-thione (PubChem CID 738558) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-phenylethyl)-1,3,5-triazinane-2-thione
PubChem CID738558
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCc2ccccc2)CN1
InChIInChI=1S/C11H15N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,12,13,15)
InChIKeyDERVQHYGLXXOOB-UHFFFAOYSA-N
XLogP0.92
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Dibenzylthiourea
CID 838375
N-(Phenylmethyl)thiourea
CID 737375
1,3-Dihydro-1-(2-phenylethyl)-2H-imidazole-2-thione
CID 690639
3-Amino-1-(2-phenylethyl)thiourea
CID 2305793
(2-Phenylethyl)thiourea
CID 735845
1-benzyl-1H-imidazole-2-thiol
CID 667838
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
N-methyl-N'-phenethylthiourea
CID 2725299
carbamic acid, phenethyldithio-, monosodium salt
CID 23697126
3-Benzyl-1,1-dimethyl-2-thiourea
CID 855080
5-Benzyl-1-propyl-1,3,5-triazinane-2-thione
CID 751582

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-phenylethyl)-1,3,5-triazinane-2-thione (CID 738558) is 5-(2-phenylethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-phenylethyl)-1,3,5-triazinane-2-thione is S=C1NCN(CCc2ccccc2)CN1.
What is the InChIKey of 5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The InChIKey is DERVQHYGLXXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,12,13,15).
What are the key properties of 5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
5-(2-phenylethyl)-1,3,5-triazinane-2-thione has a molecular weight of 221.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 738558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).