5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione

C14H15N3S2 — CID 2921295

IUPAC5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione
SMILESCc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1
InChIInChI=1S/C14H15N3S2/c1-10-5-7-11(8-6-10)17-13(18)15-14(2,16-17)12-4-3-9-19-12/h3-9,16H,1-2H3,(H,15,18)
InChIKeyWEBCOONFHWQNNS-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.13
Rot. Bonds2

About 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione

5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione (PubChem CID 2921295) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione
PubChem CID2921295
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione
SMILESCc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1
InChIInChI=1S/C14H15N3S2/c1-10-5-7-11(8-6-10)17-13(18)15-14(2,16-17)12-4-3-9-19-12/h3-9,16H,1-2H3,(H,15,18)
InChIKeyWEBCOONFHWQNNS-UHFFFAOYSA-N
XLogP3.13
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(3-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2177724
1-(4-Butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2192957
N-(4-ethylphenyl)-N'-thien-2-ylurea
CID 3245074
N-(4-methylphenyl)-2-(thiophen-2-yl)-1,3-thiazolidine-3-carbothioamide
CID 5045076
2-thiophenecarbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9558282
1-(2-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 797627
1-(4-Propan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 973029
N-(4-methylphenyl)-N'-thien-2-ylurea
CID 3242585
1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 127034616
1-(4-methylphenyl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 6287599

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione (CID 2921295) is 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione is Cc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione?
The InChIKey is WEBCOONFHWQNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-10-5-7-11(8-6-10)17-13(18)15-14(2,16-17)12-4-3-9-19-12/h3-9,16H,1-2H3,(H,15,18).
What are the key properties of 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione?
5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione has a molecular weight of 289.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2921295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).