ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate

C11H19N5OS — CID 12805996

IUPACethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate
SMILES[H]/N=C(/CCCCc1csc(N=C(N)N)n1)OCC
InChIInChI=1S/C11H19N5OS/c1-2-17-9(12)6-4-3-5-8-7-18-11(15-8)16-10(13)14/h7,12H,2-6H2,1H3,(H4,13,14,15,16)/b12-9-
InChIKeyIENVYYDJUAUCRS-XFXZXTDPSA-N
MW269.37 g/mol
LogP1.77
Rot. Bonds7

About ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate

ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate (PubChem CID 12805996) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate.

Molecular Properties

Compound Nameethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate
PubChem CID12805996
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Nameethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate
SMILES[H]/N=C(/CCCCc1csc(N=C(N)N)n1)OCC
InChIInChI=1S/C11H19N5OS/c1-2-17-9(12)6-4-3-5-8-7-18-11(15-8)16-10(13)14/h7,12H,2-6H2,1H3,(H4,13,14,15,16)/b12-9-
InChIKeyIENVYYDJUAUCRS-XFXZXTDPSA-N
XLogP1.77
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.77
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 ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate?
The IUPAC name of ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate (CID 12805996) is ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate.
What is the SMILES notation for ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate?
The canonical SMILES for ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate is [H]/N=C(/CCCCc1csc(N=C(N)N)n1)OCC.
What is the InChIKey of ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate?
The InChIKey is IENVYYDJUAUCRS-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-2-17-9(12)6-4-3-5-8-7-18-11(15-8)16-10(13)14/h7,12H,2-6H2,1H3,(H4,13,14,15,16)/b12-9-.
What are the key properties of ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate?
ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate has a molecular weight of 269.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidate is sourced from PubChem (CID 12805996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).