N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide

C11H11ClN4OS2 — CID 4638521

IUPACN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide
SMILESO=C(CCCCl)NC(=S)Nc1cccc2nsnc12
InChIInChI=1S/C11H11ClN4OS2/c12-6-2-5-9(17)14-11(18)13-7-3-1-4-8-10(7)16-19-15-8/h1,3-4H,2,5-6H2,(H2,13,14,17,18)
InChIKeyVYAMVSXBJGWJTC-UHFFFAOYSA-N
MW314.82 g/mol
LogP2.52
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide

N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide (PubChem CID 4638521) has the molecular formula C11H11ClN4OS2 and a molecular weight of 314.82 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide
PubChem CID4638521
Molecular FormulaC11H11ClN4OS2
Molecular Weight314.82 g/mol
Exact Mass314.01
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide
SMILESO=C(CCCCl)NC(=S)Nc1cccc2nsnc12
InChIInChI=1S/C11H11ClN4OS2/c12-6-2-5-9(17)14-11(18)13-7-3-1-4-8-10(7)16-19-15-8/h1,3-4H,2,5-6H2,(H2,13,14,17,18)
InChIKeyVYAMVSXBJGWJTC-UHFFFAOYSA-N
XLogP2.52
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide
CID 739009
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide
CID 63307741
N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 20931137
2-(4-aminophenoxy)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 61027525
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide
CID 4659446
N-(2,1,3-benzothiadiazol-4-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 4857109
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7999974
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750717
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
4-(4-chlorobutanoylcarbamothioylamino)benzoic acid
CID 4505326
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide (CID 4638521) is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide is O=C(CCCCl)NC(=S)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide?
The InChIKey is VYAMVSXBJGWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS2/c12-6-2-5-9(17)14-11(18)13-7-3-1-4-8-10(7)16-19-15-8/h1,3-4H,2,5-6H2,(H2,13,14,17,18).
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide?
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide has a molecular weight of 314.82 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide is sourced from PubChem (CID 4638521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).