N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide

C11H11N3OS — CID 130413370

IUPACN-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide
SMILESC=C(/C=C/NC=S)NC(=O)c1ccncc1
InChIInChI=1S/C11H11N3OS/c1-9(2-5-13-8-16)14-11(15)10-3-6-12-7-4-10/h2-8H,1H2,(H,13,16)(H,14,15)/b5-2+
InChIKeyNHZAVMAVAIMIDW-GORDUTHDSA-N
MW233.30 g/mol
LogP1.39
Rot. Bonds5

About N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide

N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide (PubChem CID 130413370) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide
PubChem CID130413370
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC NameN-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide
SMILESC=C(/C=C/NC=S)NC(=O)c1ccncc1
InChIInChI=1S/C11H11N3OS/c1-9(2-5-13-8-16)14-11(15)10-3-6-12-7-4-10/h2-8H,1H2,(H,13,16)(H,14,15)/b5-2+
InChIKeyNHZAVMAVAIMIDW-GORDUTHDSA-N
XLogP1.39
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(4-cyanophenyl)ethenyl]pyridine-4-carbohydrazide
CID 2379623
N'-(4-phenylbuta-1,3-dien-2-yl)pyridine-4-carbohydrazide
CID 7000114
CID 69045386
CID 69045386
N-(1-pyridin-4-ylethenyl)acetamide
CID 131985991
N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide
CID 130411661
N-(benzylcarbamoyl)pyridine-4-carboxamide
CID 871557
N-(prop-2-enylideneamino)pyridine-4-carboxamide
CID 141269925
pyridine-4-carbohydrazide;trihydrate;hydrochloride
CID 67630424
4-[(3Z)-penta-1,3-dien-2-yl]pyridine
CID 118479579
N-(1,2,4-thiadiazol-3-yl)pyridine-4-carboxamide
CID 169080400
2-pyridin-4-ylprop-2-enoic acid
CID 19966870
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide (CID 130413370) is N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide is C=C(/C=C/NC=S)NC(=O)c1ccncc1.
What is the InChIKey of N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide?
The InChIKey is NHZAVMAVAIMIDW-GORDUTHDSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-9(2-5-13-8-16)14-11(15)10-3-6-12-7-4-10/h2-8H,1H2,(H,13,16)(H,14,15)/b5-2+.
What are the key properties of N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide?
N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide has a molecular weight of 233.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 130413370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).