1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea

C20H17N3OS2 — CID 121081195

IUPAC1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
SMILESCSc1ccc2nc(NC(=O)NCc3cccc4ccccc34)sc2c1
InChIInChI=1S/C20H17N3OS2/c1-25-15-9-10-17-18(11-15)26-20(22-17)23-19(24)21-12-14-7-4-6-13-5-2-3-8-16(13)14/h2-11H,12H2,1H3,(H2,21,22,23,24)
InChIKeyJDDRTWIZRLIHLB-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.49
Rot. Bonds4

About 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea

1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea (PubChem CID 121081195) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
PubChem CID121081195
Molecular FormulaC20H17N3OS2
Molecular Weight379.51 g/mol
Exact Mass379.08
IUPAC Name1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
SMILESCSc1ccc2nc(NC(=O)NCc3cccc4ccccc34)sc2c1
InChIInChI=1S/C20H17N3OS2/c1-25-15-9-10-17-18(11-15)26-20(22-17)23-19(24)21-12-14-7-4-6-13-5-2-3-8-16(13)14/h2-11H,12H2,1H3,(H2,21,22,23,24)
InChIKeyJDDRTWIZRLIHLB-UHFFFAOYSA-N
XLogP5.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121080536
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121080808
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
2-(2,4-dimethylphenyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 7615157
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340187
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
2-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 7615136
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615080
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082710
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?
The IUPAC name of 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea (CID 121081195) is 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea.
What is the SMILES notation for 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?
The canonical SMILES for 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea is CSc1ccc2nc(NC(=O)NCc3cccc4ccccc34)sc2c1.
What is the InChIKey of 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?
The InChIKey is JDDRTWIZRLIHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS2/c1-25-15-9-10-17-18(11-15)26-20(22-17)23-19(24)21-12-14-7-4-6-13-5-2-3-8-16(13)14/h2-11H,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?
1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea has a molecular weight of 379.51 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 121081195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).