N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide

C14H15N7OS — CID 144893406

IUPACN,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc3c(c2)CNC3=O)ccnc1SN
InChIInChI=1S/C14H15N7OS/c15-20-12(21-16)11-9(3-4-18-14(11)23-17)7-1-2-10-8(5-7)6-19-13(10)22/h1-5H,6,15-17H2,(H,19,22)(H,20,21)
InChIKeyGDQOXURQOHUYIR-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.04
Rot. Bonds3

About N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide

N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide (PubChem CID 144893406) has the molecular formula C14H15N7OS and a molecular weight of 329.39 g/mol. Its IUPAC name is N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide
PubChem CID144893406
Molecular FormulaC14H15N7OS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC NameN,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc3c(c2)CNC3=O)ccnc1SN
InChIInChI=1S/C14H15N7OS/c15-20-12(21-16)11-9(3-4-18-14(11)23-17)7-1-2-10-8(5-7)6-19-13(10)22/h1-5H,6,15-17H2,(H,19,22)(H,20,21)
InChIKeyGDQOXURQOHUYIR-UHFFFAOYSA-N
XLogP0.04
TPSA144.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dimethylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70651178
3-oxo-N-[(2,4,6-trimethylphenyl)methyl]-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 54771087
4-(1-oxoisoindolin-5-yl)-3-(1H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118265338
3-(2-sulfamoyl-3-(2H-tetrazol-5-yl)pyridin-4-yl)benzamide
CID 134823561
5-Fluoro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one
CID 140925368
4-(2-Fluoro-4-pyridinyl)-2,3-dihydroisoindol-1-one
CID 175996486
4-(3-Fluoro-4-pyridinyl)-2,3-dihydroisoindol-1-one
CID 175996547
7-Methyl-5-pyridin-3-yl-2,3-dihydroisoindol-1-one
CID 70287383
N-[(2,4-dimethylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70650690
N-[(3,4-dimethylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70651455
7-Pyridin-4-yl-2,3-dihydroisoindol-1-one
CID 71149614
7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one
CID 88914868

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide (CID 144893406) is N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide is N/N=C(\NN)c1c(-c2ccc3c(c2)CNC3=O)ccnc1SN.
What is the InChIKey of N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide?
The InChIKey is GDQOXURQOHUYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7OS/c15-20-12(21-16)11-9(3-4-18-14(11)23-17)7-1-2-10-8(5-7)6-19-13(10)22/h1-5H,6,15-17H2,(H,19,22)(H,20,21).
What are the key properties of N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide?
N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide has a molecular weight of 329.39 g/mol, XLogP of 0.04, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide is sourced from PubChem (CID 144893406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).