2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide

C9H9N5O2S — CID 14639317

IUPAC2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide
SMILESNNC(=O)Cn1c(=S)[nH]c2cccnc2c1=O
InChIInChI=1S/C9H9N5O2S/c10-13-6(15)4-14-8(16)7-5(12-9(14)17)2-1-3-11-7/h1-3H,4,10H2,(H,12,17)(H,13,15)
InChIKeyQWQLOQHRMZMLDQ-UHFFFAOYSA-N
MW251.27 g/mol
LogP-0.56
Rot. Bonds2

About 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide

2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide (PubChem CID 14639317) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide.

Molecular Properties

Compound Name2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide
PubChem CID14639317
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide
SMILESNNC(=O)Cn1c(=S)[nH]c2cccnc2c1=O
InChIInChI=1S/C9H9N5O2S/c10-13-6(15)4-14-8(16)7-5(12-9(14)17)2-1-3-11-7/h1-3H,4,10H2,(H,12,17)(H,13,15)
InChIKeyQWQLOQHRMZMLDQ-UHFFFAOYSA-N
XLogP-0.56
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-(pyridine-2-carbonylamino)thiourea
CID 1752653
7-(2-Phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one
CID 162649280
3-Hydroxypyrido(3,2-d)pyrimidine-2,4(1H,3H)-dione
CID 303852
N-(prop-2-en-1-yl)-2-(pyridin-2-ylcarbonyl)hydrazinecarbothioamide
CID 2825038
N-Phenyl-2-(pyridine-2-carbonyl)hydrazine-1-carbothioamide
CID 5380527
Pyrido(3,2-d)pyrimidine-2,4-diol
CID 595909
1,3-Dimethylpyrido(3,2-d)pyrimidine-2,4(1H,3H)-dione
CID 605608
4-(2-Fluorophenyl)-1-(pyridin-2-yl)carbonylthiosemicarbazide
CID 9468659
3-(2-phenylethyl)pyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 11357628
3-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 20994639
3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 33676844
Methyl (2,4-dioxo-1,4-dihydropyrido[3,2-d]pyrimidin-3(2H)-yl)acetate
CID 33676969

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide?
The IUPAC name of 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide (CID 14639317) is 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide.
What is the SMILES notation for 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide?
The canonical SMILES for 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide is NNC(=O)Cn1c(=S)[nH]c2cccnc2c1=O.
What is the InChIKey of 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide?
The InChIKey is QWQLOQHRMZMLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c10-13-6(15)4-14-8(16)7-5(12-9(14)17)2-1-3-11-7/h1-3H,4,10H2,(H,12,17)(H,13,15).
What are the key properties of 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide?
2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide has a molecular weight of 251.27 g/mol, XLogP of -0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)acetohydrazide is sourced from PubChem (CID 14639317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).