5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C11H17N5S2 — CID 82435185

IUPAC5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)c1nc(CN(C)C)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C11H17N5S2/c1-6(2)8-9(10-13-11(17)15-14-10)18-7(12-8)5-16(3)4/h6H,5H2,1-4H3,(H2,13,14,15,17)
InChIKeyFGQSFZATDQMBNA-UHFFFAOYSA-N
MW283.43 g/mol
LogP2.78
Rot. Bonds4

About 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82435185) has the molecular formula C11H17N5S2 and a molecular weight of 283.43 g/mol. Its IUPAC name is 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82435185
Molecular FormulaC11H17N5S2
Molecular Weight283.43 g/mol
Exact Mass283.09
IUPAC Name5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)c1nc(CN(C)C)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C11H17N5S2/c1-6(2)8-9(10-13-11(17)15-14-10)18-7(12-8)5-16(3)4/h6H,5H2,1-4H3,(H2,13,14,15,17)
InChIKeyFGQSFZATDQMBNA-UHFFFAOYSA-N
XLogP2.78
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(dimethylamino)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435383
5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,3,4-thiadiazol-2-amine
CID 82435187
1-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82435165
5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82426366
5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82436944
5-[4-(methoxymethyl)-2-propyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82440161
5-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435902
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428393
5-(4-tert-butyl-2-methyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82438256
5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82435161
5-(4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428071
2-[5-(aminomethyl)-4-propan-2-yl-1,3-thiazol-2-yl]-N,N-dimethylethanamine
CID 82435380

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82435185) is 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)c1nc(CN(C)C)sc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is FGQSFZATDQMBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S2/c1-6(2)8-9(10-13-11(17)15-14-10)18-7(12-8)5-16(3)4/h6H,5H2,1-4H3,(H2,13,14,15,17).
What are the key properties of 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 283.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82435185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).