N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide

C12H20N6OS — CID 3062337

IUPACN-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
SMILESCCCCNC(=O)N1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C12H20N6OS/c1-2-3-5-15-12(19)18-6-4-8-9(7-18)20-11(16-8)17-10(13)14/h2-7H2,1H3,(H,15,19)(H4,13,14,16,17)
InChIKeyUJGSWLRDODLNIJ-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.92
Rot. Bonds4

About N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide

N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide (PubChem CID 3062337) has the molecular formula C12H20N6OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
PubChem CID3062337
Molecular FormulaC12H20N6OS
Molecular Weight296.40 g/mol
Exact Mass296.14
IUPAC NameN-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
SMILESCCCCNC(=O)N1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C12H20N6OS/c1-2-3-5-15-12(19)18-6-4-8-9(7-18)20-11(16-8)17-10(13)14/h2-7H2,1H3,(H,15,19)(H4,13,14,16,17)
InChIKeyUJGSWLRDODLNIJ-UHFFFAOYSA-N
XLogP0.92
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide?
The IUPAC name of N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide (CID 3062337) is N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide.
What is the SMILES notation for N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide?
The canonical SMILES for N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide is CCCCNC(=O)N1CCc2nc(N=C(N)N)sc2C1.
What is the InChIKey of N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide?
The InChIKey is UJGSWLRDODLNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS/c1-2-3-5-15-12(19)18-6-4-8-9(7-18)20-11(16-8)17-10(13)14/h2-7H2,1H3,(H,15,19)(H4,13,14,16,17).
What are the key properties of N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide?
N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 3062337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).