1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea

C16H15N3O2S2 — CID 121081181

IUPAC1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccc(SC)cc3s2)cc1
InChIInChI=1S/C16H15N3O2S2/c1-21-11-5-3-10(4-6-11)17-15(20)19-16-18-13-8-7-12(22-2)9-14(13)23-16/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyKUGUYLATQQKDGM-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.67
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea

1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121081181) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
PubChem CID121081181
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccc(SC)cc3s2)cc1
InChIInChI=1S/C16H15N3O2S2/c1-21-11-5-3-10(4-6-11)17-15(20)19-16-18-13-8-7-12(22-2)9-14(13)23-16/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyKUGUYLATQQKDGM-UHFFFAOYSA-N
XLogP4.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
2-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 41320931
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082710
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325771
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752
5-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 16953807

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea (CID 121081181) is 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea is COc1ccc(NC(=O)Nc2nc3ccc(SC)cc3s2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is KUGUYLATQQKDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-21-11-5-3-10(4-6-11)17-15(20)19-16-18-13-8-7-12(22-2)9-14(13)23-16/h3-9H,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 345.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).