N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide

C17H15N3OS2 — CID 885171

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3OS2/c1-2-15(21)20-17(22)18-12-9-7-11(8-10-12)16-19-13-5-3-4-6-14(13)23-16/h3-10H,2H2,1H3,(H2,18,20,21,22)
InChIKeyJWCWFMIDUMLHSY-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.19
Rot. Bonds3

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 885171) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
PubChem CID885171
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3OS2/c1-2-15(21)20-17(22)18-12-9-7-11(8-10-12)16-19-13-5-3-4-6-14(13)23-16/h3-10H,2H2,1H3,(H2,18,20,21,22)
InChIKeyJWCWFMIDUMLHSY-UHFFFAOYSA-N
XLogP4.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 71825386
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
CID 1345272
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2902673
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide (CID 885171) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is JWCWFMIDUMLHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-2-15(21)20-17(22)18-12-9-7-11(8-10-12)16-19-13-5-3-4-6-14(13)23-16/h3-10H,2H2,1H3,(H2,18,20,21,22).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 341.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 885171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).