(4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate

C9H14N8S — CID 163601455

IUPAC(4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate
SMILESCn1cnnc1C/N=C(\N)SCc1nncn1C
InChIInChI=1S/C9H14N8S/c1-16-5-12-14-7(16)3-11-9(10)18-4-8-15-13-6-17(8)2/h5-6H,3-4H2,1-2H3,(H2,10,11)
InChIKeyGYABDFQEYKMLRL-UHFFFAOYSA-N
MW266.33 g/mol
LogP-0.31
Rot. Bonds4

About (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate

(4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate (PubChem CID 163601455) has the molecular formula C9H14N8S and a molecular weight of 266.33 g/mol. Its IUPAC name is (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate.

Molecular Properties

Compound Name(4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate
PubChem CID163601455
Molecular FormulaC9H14N8S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC Name(4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate
SMILESCn1cnnc1C/N=C(\N)SCc1nncn1C
InChIInChI=1S/C9H14N8S/c1-16-5-12-14-7(16)3-11-9(10)18-4-8-15-13-6-17(8)2/h5-6H,3-4H2,1-2H3,(H2,10,11)
InChIKeyGYABDFQEYKMLRL-UHFFFAOYSA-N
XLogP-0.31
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate?
The IUPAC name of (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate (CID 163601455) is (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate.
What is the SMILES notation for (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate?
The canonical SMILES for (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate is Cn1cnnc1C/N=C(\N)SCc1nncn1C.
What is the InChIKey of (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate?
The InChIKey is GYABDFQEYKMLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N8S/c1-16-5-12-14-7(16)3-11-9(10)18-4-8-15-13-6-17(8)2/h5-6H,3-4H2,1-2H3,(H2,10,11).
What are the key properties of (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate?
(4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate has a molecular weight of 266.33 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,2,4-triazol-3-yl)methyl N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidothioate is sourced from PubChem (CID 163601455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).