[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate

C8H10F3N5O2S3 — CID 159845783

IUPAC[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate
SMILES[H]/N=C(/CS(=O)(=O)C(F)(F)F)SCc1csc(N=C(N)N)n1
InChIInChI=1S/C8H10F3N5O2S3/c9-8(10,11)21(17,18)3-5(12)19-1-4-2-20-7(15-4)16-6(13)14/h2,12H,1,3H2,(H4,13,14,15,16)/b12-5-
InChIKeyNPGYEVXZUFRZHV-XGICHPGQSA-N
MW361.40 g/mol
LogP1.19
Rot. Bonds5

About [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate

[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate (PubChem CID 159845783) has the molecular formula C8H10F3N5O2S3 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate.

Molecular Properties

Compound Name[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate
PubChem CID159845783
Molecular FormulaC8H10F3N5O2S3
Molecular Weight361.40 g/mol
Exact Mass360.99
IUPAC Name[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate
SMILES[H]/N=C(/CS(=O)(=O)C(F)(F)F)SCc1csc(N=C(N)N)n1
InChIInChI=1S/C8H10F3N5O2S3/c9-8(10,11)21(17,18)3-5(12)19-1-4-2-20-7(15-4)16-6(13)14/h2,12H,1,3H2,(H4,13,14,15,16)/b12-5-
InChIKeyNPGYEVXZUFRZHV-XGICHPGQSA-N
XLogP1.19
TPSA135.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate?
The IUPAC name of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate (CID 159845783) is [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate.
What is the SMILES notation for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate?
The canonical SMILES for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate is [H]/N=C(/CS(=O)(=O)C(F)(F)F)SCc1csc(N=C(N)N)n1.
What is the InChIKey of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate?
The InChIKey is NPGYEVXZUFRZHV-XGICHPGQSA-N. The full InChI is InChI=1S/C8H10F3N5O2S3/c9-8(10,11)21(17,18)3-5(12)19-1-4-2-20-7(15-4)16-6(13)14/h2,12H,1,3H2,(H4,13,14,15,16)/b12-5-.
What are the key properties of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate?
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate has a molecular weight of 361.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl 2-(trifluoromethylsulfonyl)ethanimidothioate is sourced from PubChem (CID 159845783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).