N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide

C22H22ClN3O2S2 — CID 4507906

IUPACN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)NC(=S)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C22H22ClN3O2S2/c23-16-8-11-18-19(12-16)30-22(24-18)26-21(29)25-20(27)13-28-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H2,24,25,26,27,29)
InChIKeyGTHPYUPIMHHBSP-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.89
Rot. Bonds5

About N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide

N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide (PubChem CID 4507906) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide
PubChem CID4507906
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC NameN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)NC(=S)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C22H22ClN3O2S2/c23-16-8-11-18-19(12-16)30-22(24-18)26-21(29)25-20(27)13-28-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H2,24,25,26,27,29)
InChIKeyGTHPYUPIMHHBSP-UHFFFAOYSA-N
XLogP5.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.89
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

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 51600039
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 4507693
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732911
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 108761849
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 4507456
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
CID 3458373
2-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932211
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide?
The IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide (CID 4507906) is N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide?
The canonical SMILES for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide is O=C(COc1ccc(C2CCCCC2)cc1)NC(=S)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide?
The InChIKey is GTHPYUPIMHHBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c23-16-8-11-18-19(12-16)30-22(24-18)26-21(29)25-20(27)13-28-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H2,24,25,26,27,29).
What are the key properties of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide?
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide has a molecular weight of 460.02 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide is sourced from PubChem (CID 4507906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).