3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide

C9H16N6O2S3 — CID 12881447

IUPAC3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide
SMILESCS(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H16N6O2S3/c1-20(16,17)15-7(10)2-3-18-4-6-5-19-9(13-6)14-8(11)12/h5H,2-4H2,1H3,(H2,10,15)(H4,11,12,13,14)
InChIKeyFWOWXWXECRYGOR-UHFFFAOYSA-N
MW336.47 g/mol
LogP-0.01
Rot. Bonds7

About 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide (PubChem CID 12881447) has the molecular formula C9H16N6O2S3 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide.

Molecular Properties

Compound Name3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide
PubChem CID12881447
Molecular FormulaC9H16N6O2S3
Molecular Weight336.47 g/mol
Exact Mass336.05
IUPAC Name3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide
SMILESCS(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H16N6O2S3/c1-20(16,17)15-7(10)2-3-18-4-6-5-19-9(13-6)14-8(11)12/h5H,2-4H2,1H3,(H2,10,15)(H4,11,12,13,14)
InChIKeyFWOWXWXECRYGOR-UHFFFAOYSA-N
XLogP-0.01
TPSA149.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide?
The IUPAC name of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide (CID 12881447) is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide.
What is the SMILES notation for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide?
The canonical SMILES for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide is CS(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide?
The InChIKey is FWOWXWXECRYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S3/c1-20(16,17)15-7(10)2-3-18-4-6-5-19-9(13-6)14-8(11)12/h5H,2-4H2,1H3,(H2,10,15)(H4,11,12,13,14).
What are the key properties of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide?
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide has a molecular weight of 336.47 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide is sourced from PubChem (CID 12881447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).