N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide

C7H8ClN3OS — CID 81429616

IUPACN-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide
SMILESO=C(NC/C=C/CCl)c1csnn1
InChIInChI=1S/C7H8ClN3OS/c8-3-1-2-4-9-7(12)6-5-13-11-10-6/h1-2,5H,3-4H2,(H,9,12)/b2-1+
InChIKeyFGOOIRYSYQLOFW-OWOJBTEDSA-N
MW217.68 g/mol
LogP1.06
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide

N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide (PubChem CID 81429616) has the molecular formula C7H8ClN3OS and a molecular weight of 217.68 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide
PubChem CID81429616
Molecular FormulaC7H8ClN3OS
Molecular Weight217.68 g/mol
Exact Mass217.01
IUPAC NameN-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide
SMILESO=C(NC/C=C/CCl)c1csnn1
InChIInChI=1S/C7H8ClN3OS/c8-3-1-2-4-9-7(12)6-5-13-11-10-6/h1-2,5H,3-4H2,(H,9,12)/b2-1+
InChIKeyFGOOIRYSYQLOFW-OWOJBTEDSA-N
XLogP1.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide
CID 81428963
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide
CID 81430640
N-(3-methyl-2-propan-2-ylbutyl)thiadiazole-4-carboxamide
CID 102914856
N-(1H-pyrazol-4-ylmethyl)thiadiazole-4-carboxamide
CID 65215949
4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid
CID 62033869
2-chloro-N-[(E)-4-chlorobut-2-enyl]benzamide
CID 81429750
N-[(5-bromothiophen-3-yl)methyl]thiadiazole-4-carboxamide
CID 47329110
N-(2-sulfamoylethyl)thiadiazole-4-carboxamide
CID 65215862
3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide
CID 81429084
N-(5-iodopentyl)thiadiazole-4-carboxamide
CID 107322221
N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide
CID 73254131

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide (CID 81429616) is N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide is O=C(NC/C=C/CCl)c1csnn1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide?
The InChIKey is FGOOIRYSYQLOFW-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H8ClN3OS/c8-3-1-2-4-9-7(12)6-5-13-11-10-6/h1-2,5H,3-4H2,(H,9,12)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide?
N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide has a molecular weight of 217.68 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 81429616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).