5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide

C10H11N9S2 — CID 58767950

IUPAC5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide
SMILES[H]/N=C(\N)c1nnc(/C=C/C=C/c2nnc(N=C(N)N)s2)s1
InChIInChI=1S/C10H11N9S2/c11-7(12)8-18-16-5(20-8)3-1-2-4-6-17-19-10(21-6)15-9(13)14/h1-4H,(H3,11,12)(H4,13,14,15,19)/b3-1+,4-2+
InChIKeyIKFIQCBQIOFTRO-ZPUQHVIOSA-N
MW321.40 g/mol
LogP0.31
Rot. Bonds5

About 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide

5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide (PubChem CID 58767950) has the molecular formula C10H11N9S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide.

Molecular Properties

Compound Name5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide
PubChem CID58767950
Molecular FormulaC10H11N9S2
Molecular Weight321.40 g/mol
Exact Mass321.06
IUPAC Name5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide
SMILES[H]/N=C(\N)c1nnc(/C=C/C=C/c2nnc(N=C(N)N)s2)s1
InChIInChI=1S/C10H11N9S2/c11-7(12)8-18-16-5(20-8)3-1-2-4-6-17-19-10(21-6)15-9(13)14/h1-4H,(H3,11,12)(H4,13,14,15,19)/b3-1+,4-2+
InChIKeyIKFIQCBQIOFTRO-ZPUQHVIOSA-N
XLogP0.31
TPSA165.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-1,3,4-thiadiazole-2-carboximidamide;hydrochloride
CID 141354172
2-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
CID 45263083
2-amino-4-methyl-1,3-thiazole-5-carboximidamide
CID 158488916
5-bromothiophene-2-carboximidamide;hydrochloride
CID 44607693
2-(5-methyl-1,3-thiazol-2-yl)guanidine
CID 23545906
3-methylimidazo[2,1-b][1,3]thiazole-2-carboximidamide
CID 83875469
2-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140374
2-(4,5-diphenyl-1,3-thiazol-2-yl)guanidine
CID 3147443
2-(4,5-diphenyl-1,3-thiazol-2-yl)guanidine;hydrochloride
CID 42945443
2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140345
2,4-dicyclopropyl-1,3-thiazole-5-carboximidamide
CID 82436892
2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide
CID 135972868

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide?
The IUPAC name of 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide (CID 58767950) is 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide.
What is the SMILES notation for 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide?
The canonical SMILES for 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide is [H]/N=C(\N)c1nnc(/C=C/C=C/c2nnc(N=C(N)N)s2)s1.
What is the InChIKey of 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide?
The InChIKey is IKFIQCBQIOFTRO-ZPUQHVIOSA-N. The full InChI is InChI=1S/C10H11N9S2/c11-7(12)8-18-16-5(20-8)3-1-2-4-6-17-19-10(21-6)15-9(13)14/h1-4H,(H3,11,12)(H4,13,14,15,19)/b3-1+,4-2+.
What are the key properties of 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide?
5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide has a molecular weight of 321.40 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-[5-(diaminomethylideneamino)-1,3,4-thiadiazol-2-yl]buta-1,3-dienyl]-1,3,4-thiadiazole-2-carboximidamide is sourced from PubChem (CID 58767950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).