5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide

C11H20N6O2S2 — CID 12806014

IUPAC5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide
SMILESCCS(=O)(=O)/N=C(\N)CCCCc1csc(N=C(N)N)n1
InChIInChI=1S/C11H20N6O2S2/c1-2-21(18,19)17-9(12)6-4-3-5-8-7-20-11(15-8)16-10(13)14/h7H,2-6H2,1H3,(H2,12,17)(H4,13,14,15,16)
InChIKeyBYHKOXHLZBQMRM-UHFFFAOYSA-N
MW332.46 g/mol
LogP0.47
Rot. Bonds8

About 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide

5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide (PubChem CID 12806014) has the molecular formula C11H20N6O2S2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide.

Molecular Properties

Compound Name5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide
PubChem CID12806014
Molecular FormulaC11H20N6O2S2
Molecular Weight332.46 g/mol
Exact Mass332.11
IUPAC Name5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide
SMILESCCS(=O)(=O)/N=C(\N)CCCCc1csc(N=C(N)N)n1
InChIInChI=1S/C11H20N6O2S2/c1-2-21(18,19)17-9(12)6-4-3-5-8-7-20-11(15-8)16-10(13)14/h7H,2-6H2,1H3,(H2,12,17)(H4,13,14,15,16)
InChIKeyBYHKOXHLZBQMRM-UHFFFAOYSA-N
XLogP0.47
TPSA149.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide?
The IUPAC name of 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide (CID 12806014) is 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide.
What is the SMILES notation for 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide?
The canonical SMILES for 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide is CCS(=O)(=O)/N=C(\N)CCCCc1csc(N=C(N)N)n1.
What is the InChIKey of 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide?
The InChIKey is BYHKOXHLZBQMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O2S2/c1-2-21(18,19)17-9(12)6-4-3-5-8-7-20-11(15-8)16-10(13)14/h7H,2-6H2,1H3,(H2,12,17)(H4,13,14,15,16).
What are the key properties of 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide?
5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide has a molecular weight of 332.46 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-ethylsulfonylpentanimidamide is sourced from PubChem (CID 12806014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).