N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride

C12H15ClN6OS — CID 45265403

IUPACN-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride
SMILESCC(=O)NCc1cc(-c2csc(N=C(N)N)n2)ccn1.Cl
InChIInChI=1S/C12H14N6OS.ClH/c1-7(19)16-5-9-4-8(2-3-15-9)10-6-20-12(17-10)18-11(13)14;/h2-4,6H,5H2,1H3,(H,16,19)(H4,13,14,17,18);1H
InChIKeyVETAJDJRKXDOIL-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.17
Rot. Bonds4

About N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride

N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride (PubChem CID 45265403) has the molecular formula C12H15ClN6OS and a molecular weight of 326.81 g/mol. Its IUPAC name is N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride
PubChem CID45265403
Molecular FormulaC12H15ClN6OS
Molecular Weight326.81 g/mol
Exact Mass326.07
IUPAC NameN-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride
SMILESCC(=O)NCc1cc(-c2csc(N=C(N)N)n2)ccn1.Cl
InChIInChI=1S/C12H14N6OS.ClH/c1-7(19)16-5-9-4-8(2-3-15-9)10-6-20-12(17-10)18-11(13)14;/h2-4,6H,5H2,1H3,(H,16,19)(H4,13,14,17,18);1H
InChIKeyVETAJDJRKXDOIL-UHFFFAOYSA-N
XLogP1.17
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride?
The IUPAC name of N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride (CID 45265403) is N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride.
What is the SMILES notation for N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride?
The canonical SMILES for N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride is CC(=O)NCc1cc(-c2csc(N=C(N)N)n2)ccn1.Cl.
What is the InChIKey of N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride?
The InChIKey is VETAJDJRKXDOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS.ClH/c1-7(19)16-5-9-4-8(2-3-15-9)10-6-20-12(17-10)18-11(13)14;/h2-4,6H,5H2,1H3,(H,16,19)(H4,13,14,17,18);1H.
What are the key properties of N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride?
N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride has a molecular weight of 326.81 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 45265403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).