N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide

C13H16N6O2S — CID 144893682

IUPACN,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc(CO)cc2)ccnc1S(N)=O
InChIInChI=1S/C13H16N6O2S/c14-18-12(19-15)11-10(5-6-17-13(11)22(16)21)9-3-1-8(7-20)2-4-9/h1-6,20H,7,14-16H2,(H,18,19)
InChIKeyMIMODKFOUBCVLF-UHFFFAOYSA-N
MW320.38 g/mol
LogP-0.69
Rot. Bonds4

About N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide

N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide (PubChem CID 144893682) has the molecular formula C13H16N6O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide
PubChem CID144893682
Molecular FormulaC13H16N6O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC NameN,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc(CO)cc2)ccnc1S(N)=O
InChIInChI=1S/C13H16N6O2S/c14-18-12(19-15)11-10(5-6-17-13(11)22(16)21)9-3-1-8(7-20)2-4-9/h1-6,20H,7,14-16H2,(H,18,19)
InChIKeyMIMODKFOUBCVLF-UHFFFAOYSA-N
XLogP-0.69
TPSA152.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

5-(4-(Hydroxymethyl)phenyl)-4-(1H-tetrazol-5-yl)pyridine-3-sulfonamide
CID 118257448
(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118257356
4-(4-(Hydroxymethyl)phenyl)-3-(1H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 134823554
3-Fluoro-1-[4-[6-(methylsulfonimidoyl)-3-pyridinyl]phenyl]propan-1-ol
CID 134222029
(1S)-3-fluoro-1-[4-[6-(methylsulfonimidoyl)-3-pyridinyl]phenyl]propan-1-ol
CID 134222063
3-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide
CID 107230354
Pyridine-2-sulfonic acid 4-hydroxymethyl-benzylamide
CID 68898056
[4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methanol
CID 122694154
3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[4-(oxan-4-yl)phenyl]pyridine-2-sulfonamide
CID 123331639
Hydrazine;2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide
CID 144893358
4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid
CID 144893474
N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide
CID 144893575

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide (CID 144893682) is N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide is N/N=C(\NN)c1c(-c2ccc(CO)cc2)ccnc1S(N)=O.
What is the InChIKey of N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide?
The InChIKey is MIMODKFOUBCVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2S/c14-18-12(19-15)11-10(5-6-17-13(11)22(16)21)9-3-1-8(7-20)2-4-9/h1-6,20H,7,14-16H2,(H,18,19).
What are the key properties of N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide?
N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide has a molecular weight of 320.38 g/mol, XLogP of -0.69, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfinamoylpyridine-3-carboximidamide is sourced from PubChem (CID 144893682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).