1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide

C6H6N6S2 — CID 65208622

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide
SMILESCc1nnc(-n2cnc(C(N)=S)n2)s1
InChIInChI=1S/C6H6N6S2/c1-3-9-10-6(14-3)12-2-8-5(11-12)4(7)13/h2H,1H3,(H2,7,13)
InChIKeyAAVXQWQGRXXYQS-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.06
Rot. Bonds2

About 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide

1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 65208622) has the molecular formula C6H6N6S2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID65208622
Molecular FormulaC6H6N6S2
Molecular Weight226.29 g/mol
Exact Mass226.01
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide
SMILESCc1nnc(-n2cnc(C(N)=S)n2)s1
InChIInChI=1S/C6H6N6S2/c1-3-9-10-6(14-3)12-2-8-5(11-12)4(7)13/h2H,1H3,(H2,7,13)
InChIKeyAAVXQWQGRXXYQS-UHFFFAOYSA-N
XLogP0.06
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104925136
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449646
[1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-yl]methanamine
CID 114450244
1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide
CID 114450247
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 133491972
2-Methylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazole
CID 131063946
2-(5-Methyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazole
CID 167443432
2,5-Dimethyl-1,3,4-thiadiazole;1,3-dimethyl-1,2,4-triazole
CID 172235360
5-(1,2,4-Triazol-1-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 10954150
1-(1-Methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide
CID 63150315
1H-1,2,4-Triazole-3-methanamine, 1-(1,3,4-thiadiazol-2-yl)-
CID 64160257
1-(1,3,4-Thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide
CID 64160259

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide (CID 65208622) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide is Cc1nnc(-n2cnc(C(N)=S)n2)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is AAVXQWQGRXXYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6S2/c1-3-9-10-6(14-3)12-2-8-5(11-12)4(7)13/h2H,1H3,(H2,7,13).
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 226.29 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 65208622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).