1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea

C18H19N3OS2 — CID 121081224

IUPAC1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea
SMILESCSc1cccc2sc(NC(=O)NCCCc3ccccc3)nc12
InChIInChI=1S/C18H19N3OS2/c1-23-14-10-5-11-15-16(14)20-18(24-15)21-17(22)19-12-6-9-13-7-3-2-4-8-13/h2-5,7-8,10-11H,6,9,12H2,1H3,(H2,19,20,21,22)
InChIKeyRCPKQSOQAYLQSN-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.77
Rot. Bonds6

About 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea

1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea (PubChem CID 121081224) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea
PubChem CID121081224
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea
SMILESCSc1cccc2sc(NC(=O)NCCCc3ccccc3)nc12
InChIInChI=1S/C18H19N3OS2/c1-23-14-10-5-11-15-16(14)20-18(24-15)21-17(22)19-12-6-9-13-7-3-2-4-8-13/h2-5,7-8,10-11H,6,9,12H2,1H3,(H2,19,20,21,22)
InChIKeyRCPKQSOQAYLQSN-UHFFFAOYSA-N
XLogP4.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081369
4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 121081301
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081206
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
2-(4-methoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 8719256
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
2-bromo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615172
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propylthiadiazole-5-carboxamide
CID 121083329
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 8700373
1-(3-phenylpropyl)-3-(1,3-thiazol-2-yl)urea
CID 47148360

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea?
The IUPAC name of 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea (CID 121081224) is 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea is CSc1cccc2sc(NC(=O)NCCCc3ccccc3)nc12.
What is the InChIKey of 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea?
The InChIKey is RCPKQSOQAYLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-23-14-10-5-11-15-16(14)20-18(24-15)21-17(22)19-12-6-9-13-7-3-2-4-8-13/h2-5,7-8,10-11H,6,9,12H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea?
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea has a molecular weight of 357.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea is sourced from PubChem (CID 121081224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).