N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide

C12H14N6OS — CID 144893834

IUPACN'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide
SMILESN/N=C(\N)c1c(-c2ccc(CO)nc2)ccnc1SN
InChIInChI=1S/C12H14N6OS/c13-11(18-14)10-9(3-4-16-12(10)20-15)7-1-2-8(6-19)17-5-7/h1-5,19H,6,14-15H2,(H2,13,18)
InChIKeyBCHJCNPTIQWWBI-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.18
Rot. Bonds4

About N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide

N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide (PubChem CID 144893834) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide
PubChem CID144893834
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC NameN'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide
SMILESN/N=C(\N)c1c(-c2ccc(CO)nc2)ccnc1SN
InChIInChI=1S/C12H14N6OS/c13-11(18-14)10-9(3-4-16-12(10)20-15)7-1-2-8(6-19)17-5-7/h1-5,19H,6,14-15H2,(H2,13,18)
InChIKeyBCHJCNPTIQWWBI-UHFFFAOYSA-N
XLogP0.18
TPSA136.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.18
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide?
The IUPAC name of N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide (CID 144893834) is N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide.
What is the SMILES notation for N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide?
The canonical SMILES for N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide is N/N=C(\N)c1c(-c2ccc(CO)nc2)ccnc1SN.
What is the InChIKey of N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide?
The InChIKey is BCHJCNPTIQWWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c13-11(18-14)10-9(3-4-16-12(10)20-15)7-1-2-8(6-19)17-5-7/h1-5,19H,6,14-15H2,(H2,13,18).
What are the key properties of N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide?
N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide has a molecular weight of 290.35 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-aminosulfanyl-4-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboximidamide is sourced from PubChem (CID 144893834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).