(6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate

C20H26N6O6S2 — CID 165011282

IUPAC(6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate
SMILESCCOC(=O)N=C=S.CCOC(=O)NC(=S)Nc1ccc(CO)cn1.Nc1ccc(CO)cn1
InChIInChI=1S/C10H13N3O3S.C6H8N2O.C4H5NO2S/c1-2-16-10(15)13-9(17)12-8-4-3-7(6-14)5-11-8;7-6-2-1-5(4-9)3-8-6;1-2-7-4(6)5-3-8/h3-5,14H,2,6H2,1H3,(H2,11,12,13,15,17);1-3,9H,4H2,(H2,7,8);2H2,1H3
InChIKeyJTAMNEQKCUTNQX-UHFFFAOYSA-N
MW510.60 g/mol
LogP2.42
Rot. Bonds5

About (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate

(6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate (PubChem CID 165011282) has the molecular formula C20H26N6O6S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate
PubChem CID165011282
Molecular FormulaC20H26N6O6S2
Molecular Weight510.60 g/mol
Exact Mass510.14
IUPAC Name(6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate
SMILESCCOC(=O)N=C=S.CCOC(=O)NC(=S)Nc1ccc(CO)cn1.Nc1ccc(CO)cn1
InChIInChI=1S/C10H13N3O3S.C6H8N2O.C4H5NO2S/c1-2-16-10(15)13-9(17)12-8-4-3-7(6-14)5-11-8;7-6-2-1-5(4-9)3-8-6;1-2-7-4(6)5-3-8/h3-5,14H,2,6H2,1H3,(H2,11,12,13,15,17);1-3,9H,4H2,(H2,7,8);2H2,1H3
InChIKeyJTAMNEQKCUTNQX-UHFFFAOYSA-N
XLogP2.42
TPSA181.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate?
The IUPAC name of (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate (CID 165011282) is (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate.
What is the SMILES notation for (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate?
The canonical SMILES for (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate is CCOC(=O)N=C=S.CCOC(=O)NC(=S)Nc1ccc(CO)cn1.Nc1ccc(CO)cn1.
What is the InChIKey of (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate?
The InChIKey is JTAMNEQKCUTNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S.C6H8N2O.C4H5NO2S/c1-2-16-10(15)13-9(17)12-8-4-3-7(6-14)5-11-8;7-6-2-1-5(4-9)3-8-6;1-2-7-4(6)5-3-8/h3-5,14H,2,6H2,1H3,(H2,11,12,13,15,17);1-3,9H,4H2,(H2,7,8);2H2,1H3.
What are the key properties of (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate?
(6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate has a molecular weight of 510.60 g/mol, XLogP of 2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)methanol;ethyl N-[[5-(hydroxymethyl)-2-pyridinyl]carbamothioyl]carbamate;ethyl N-(sulfanylidenemethylidene)carbamate is sourced from PubChem (CID 165011282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).