2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione

C12H16BrN3S — CID 100601286

IUPAC2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H16BrN3S/c1-3-12(4-2)14-11(17)16(15-12)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H,14,17)
InChIKeyCAFGLCRJCHNXQK-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.16
Rot. Bonds3

About 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione

2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione (PubChem CID 100601286) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
PubChem CID100601286
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H16BrN3S/c1-3-12(4-2)14-11(17)16(15-12)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H,14,17)
InChIKeyCAFGLCRJCHNXQK-UHFFFAOYSA-N
XLogP3.16
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.16
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-p-Bromophenylthiourea
CID 2735620
1-(4-Bromophenyl)-3-phenylthiourea
CID 681388
2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol
CID 749973
3-(4-Bromophenyl)-1,1-dimethylthiourea
CID 5376123
2-Phenyl-1,2,4-triazaspiro(4.6)undecane-3-thione
CID 683248
4-(4-Bromophenyl)thiosemicarbazide
CID 2735617
5-Hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 3104627
1-(4-Bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 1906470
2-Phenyl-5-propyl-1,2,4-triazolidine-3-thione
CID 2844968
5-Methyl-5-pentyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 16188600
1-(4-Bromophenyl)-3-methylthiourea
CID 698298
N-(3-bromophenyl)hydrazinecarbothioamide
CID 7064051

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione (CID 100601286) is 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione is CCC1(CC)NC(=S)N(c2ccc(Br)cc2)N1.
What is the InChIKey of 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione?
The InChIKey is CAFGLCRJCHNXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-3-12(4-2)14-11(17)16(15-12)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione?
2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione has a molecular weight of 314.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 100601286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).