4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C18H17N3O2S2 — CID 1305718

IUPAC4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C18H17N3O2S2/c1-3-11-4-6-12(7-5-11)16(22)20-17(24)21-18-19-14-9-8-13(23-2)10-15(14)25-18/h4-10H,3H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyFXUKNTJMHVOCJG-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.99
Rot. Bonds4

About 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 1305718) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID1305718
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C18H17N3O2S2/c1-3-11-4-6-12(7-5-11)16(22)20-17(24)21-18-19-14-9-8-13(23-2)10-15(14)25-18/h4-10H,3H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyFXUKNTJMHVOCJG-UHFFFAOYSA-N
XLogP3.99
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
4-(5-ethyl-2-pyridinyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 3456818
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 875146
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910
4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide
CID 58119282

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 1305718) is 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is FXUKNTJMHVOCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-3-11-4-6-12(7-5-11)16(22)20-17(24)21-18-19-14-9-8-13(23-2)10-15(14)25-18/h4-10H,3H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 371.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1305718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).