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

C17H15N3OS2 — CID 953197

IUPACN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H15N3OS2/c1-2-15(21)20-17(22)19-12-8-4-3-7-11(12)16-18-13-9-5-6-10-14(13)23-16/h3-10H,2H2,1H3,(H2,19,20,21,22)
InChIKeyXGARKXCHCGEJKA-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.19
Rot. Bonds3

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

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 953197) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
PubChem CID953197
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H15N3OS2/c1-2-15(21)20-17(22)19-12-8-4-3-7-11(12)16-18-13-9-5-6-10-14(13)23-16/h3-10H,2H2,1H3,(H2,19,20,21,22)
InChIKeyXGARKXCHCGEJKA-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-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
CID 1345272
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
CID 3905750
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 55757331
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 9117027
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide (CID 953197) is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is XGARKXCHCGEJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-2-15(21)20-17(22)19-12-8-4-3-7-11(12)16-18-13-9-5-6-10-14(13)23-16/h3-10H,2H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
N-[[2-(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-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 953197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).