N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide

C24H21N3O2S2 — CID 4634342

IUPACN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C24H21N3O2S2/c1-15-3-10-19(11-4-15)29-14-22(28)27-24(30)25-18-8-6-17(7-9-18)23-26-20-12-5-16(2)13-21(20)31-23/h3-13H,14H2,1-2H3,(H2,25,27,28,30)
InChIKeyVTNWHVWEHMSHIQ-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.47
Rot. Bonds5

About N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide

N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide (PubChem CID 4634342) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
PubChem CID4634342
Molecular FormulaC24H21N3O2S2
Molecular Weight447.59 g/mol
Exact Mass447.11
IUPAC NameN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C24H21N3O2S2/c1-15-3-10-19(11-4-15)29-14-22(28)27-24(30)25-18-8-6-17(7-9-18)23-26-20-12-5-16(2)13-21(20)31-23/h3-13H,14H2,1-2H3,(H2,25,27,28,30)
InChIKeyVTNWHVWEHMSHIQ-UHFFFAOYSA-N
XLogP5.47
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.47
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

2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
CID 5169288
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4934365
ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514074
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide (CID 4634342) is N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.
What is the InChIKey of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is VTNWHVWEHMSHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-15-3-10-19(11-4-15)29-14-22(28)27-24(30)25-18-8-6-17(7-9-18)23-26-20-12-5-16(2)13-21(20)31-23/h3-13H,14H2,1-2H3,(H2,25,27,28,30).
What are the key properties of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 447.59 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 4634342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).