N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide

C8H8N2OS2 — CID 89204534

IUPACN-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide
SMILESC=C(S)C(=C)NC(=O)c1cscn1
InChIInChI=1S/C8H8N2OS2/c1-5(6(2)12)10-8(11)7-3-13-4-9-7/h3-4,12H,1-2H2,(H,10,11)
InChIKeyCLWRJSUJGWQVKD-UHFFFAOYSA-N
MW212.30 g/mol
LogP1.83
Rot. Bonds3

About N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide

N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 89204534) has the molecular formula C8H8N2OS2 and a molecular weight of 212.30 g/mol. Its IUPAC name is N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID89204534
Molecular FormulaC8H8N2OS2
Molecular Weight212.30 g/mol
Exact Mass212.01
IUPAC NameN-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide
SMILESC=C(S)C(=C)NC(=O)c1cscn1
InChIInChI=1S/C8H8N2OS2/c1-5(6(2)12)10-8(11)7-3-13-4-9-7/h3-4,12H,1-2H2,(H,10,11)
InChIKeyCLWRJSUJGWQVKD-UHFFFAOYSA-N
XLogP1.83
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 154068900
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 175705206
N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 63038406
N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 58337725
N'-ethyl-N'-methyl-1,3-thiazole-4-carbohydrazide
CID 130734598
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
1,3-thiazole-4-carboxylic acid bromide
CID 53314464
N-(1-amino-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 65193010
N-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3-thiazole-4-carboxamide
CID 143320313
N-(2-amino-2-oxoethoxy)-1,3-thiazole-4-carboxamide
CID 112550667
2-(1,3-thiazole-4-carbonylamino)oxyacetic acid
CID 63913381

Frequently Asked Questions

What is the IUPAC name of N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide (CID 89204534) is N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide is C=C(S)C(=C)NC(=O)c1cscn1.
What is the InChIKey of N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CLWRJSUJGWQVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS2/c1-5(6(2)12)10-8(11)7-3-13-4-9-7/h3-4,12H,1-2H2,(H,10,11).
What are the key properties of N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide?
N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 212.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-sulfanylbuta-1,3-dien-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89204534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).