[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate

C7H9F3N6O2S3 — CID 140749854

IUPAC[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate
SMILESNC(N)=Nc1nc(CS/C(N)=N\S(=O)(=O)C(F)(F)F)cs1
InChIInChI=1S/C7H9F3N6O2S3/c8-7(9,10)21(17,18)16-5(13)19-1-3-2-20-6(14-3)15-4(11)12/h2H,1H2,(H2,13,16)(H4,11,12,14,15)
InChIKeyANNAUCRXRNIABC-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.45
Rot. Bonds4

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

[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate (PubChem CID 140749854) has the molecular formula C7H9F3N6O2S3 and a molecular weight of 362.38 g/mol. Its IUPAC name is [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate.

Molecular Properties

Compound Name[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate
PubChem CID140749854
Molecular FormulaC7H9F3N6O2S3
Molecular Weight362.38 g/mol
Exact Mass361.99
IUPAC Name[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate
SMILESNC(N)=Nc1nc(CS/C(N)=N\S(=O)(=O)C(F)(F)F)cs1
InChIInChI=1S/C7H9F3N6O2S3/c8-7(9,10)21(17,18)16-5(13)19-1-3-2-20-6(14-3)15-4(11)12/h2H,1H2,(H2,13,16)(H4,11,12,14,15)
InChIKeyANNAUCRXRNIABC-UHFFFAOYSA-N
XLogP0.45
TPSA149.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N'-(trifluoromethylsulfonyl)carbamimidothioate?
The IUPAC name of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate (CID 140749854) is [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate.
What is the SMILES notation for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate?
The canonical SMILES for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate is NC(N)=Nc1nc(CS/C(N)=N\S(=O)(=O)C(F)(F)F)cs1.
What is the InChIKey of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate?
The InChIKey is ANNAUCRXRNIABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N6O2S3/c8-7(9,10)21(17,18)16-5(13)19-1-3-2-20-6(14-3)15-4(11)12/h2H,1H2,(H2,13,16)(H4,11,12,14,15).
What are the key properties of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate?
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate has a molecular weight of 362.38 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl N'-(trifluoromethylsulfonyl)carbamimidothioate is sourced from PubChem (CID 140749854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).