5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid

C13H16N4O2S — CID 123414348

IUPAC5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid
SMILESCC(C(=S)C(=O)O)C(C)C(=N/c1cccnc1)/N=C/N
InChIInChI=1S/C13H16N4O2S/c1-8(11(20)13(18)19)9(2)12(16-7-14)17-10-4-3-5-15-6-10/h3-9H,1-2H3,(H,18,19)(H2,14,16,17)
InChIKeyBMHQLLNASJBHAP-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.83
Rot. Bonds5

About 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid

5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid (PubChem CID 123414348) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid
PubChem CID123414348
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid
SMILESCC(C(=S)C(=O)O)C(C)C(=N/c1cccnc1)/N=C/N
InChIInChI=1S/C13H16N4O2S/c1-8(11(20)13(18)19)9(2)12(16-7-14)17-10-4-3-5-15-6-10/h3-9H,1-2H3,(H,18,19)(H2,14,16,17)
InChIKeyBMHQLLNASJBHAP-UHFFFAOYSA-N
XLogP1.83
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid
CID 174139276
N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine
CID 145462180
N'-pyridin-3-ylmethanimidamide
CID 55290401
tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate
CID 174139264
butanedioic acid;dipyridin-3-yldiazene
CID 139196676
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
CID 45260365
acetic acid;3-propan-2-ylsulfinylpyridine
CID 174749831
(E)-4,4,4-trifluoro-3-pyridin-3-yliminobut-1-ene-1,2-diamine
CID 169213347
oxalic acid;pyridine-3-carboxamide
CID 69110411
3-methylbutanoic acid;pyridin-3-amine
CID 143630380
3-pyridin-3-yl-2-sulfanylidenepropanoic acid
CID 7376223

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid?
The IUPAC name of 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid (CID 123414348) is 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid.
What is the SMILES notation for 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid?
The canonical SMILES for 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid is CC(C(=S)C(=O)O)C(C)C(=N/c1cccnc1)/N=C/N.
What is the InChIKey of 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid?
The InChIKey is BMHQLLNASJBHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8(11(20)13(18)19)9(2)12(16-7-14)17-10-4-3-5-15-6-10/h3-9H,1-2H3,(H,18,19)(H2,14,16,17).
What are the key properties of 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid?
5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethylideneamino)-3,4-dimethyl-5-pyridin-3-ylimino-2-sulfanylidenepentanoic acid is sourced from PubChem (CID 123414348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).