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

C16H15N3O2S2 — CID 2381206

IUPAC1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3nc(SC)sc3c2)cc1
InChIInChI=1S/C16H15N3O2S2/c1-21-12-6-3-10(4-7-12)17-15(20)18-11-5-8-13-14(9-11)23-16(19-13)22-2/h3-9H,1-2H3,(H2,17,18,20)
InChIKeyHNNPEPFMNAROOK-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.67
Rot. Bonds4

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

1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea (PubChem CID 2381206) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
PubChem CID2381206
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3nc(SC)sc3c2)cc1
InChIInChI=1S/C16H15N3O2S2/c1-21-12-6-3-10(4-7-12)17-15(20)18-11-5-8-13-14(9-11)23-16(19-13)22-2/h3-9H,1-2H3,(H2,17,18,20)
InChIKeyHNNPEPFMNAROOK-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-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 45497112
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 60866672
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 43952398
3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
CID 65264454
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 43702585
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide
CID 43952417

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea (CID 2381206) is 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea is COc1ccc(NC(=O)Nc2ccc3nc(SC)sc3c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is HNNPEPFMNAROOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-21-12-6-3-10(4-7-12)17-15(20)18-11-5-8-13-14(9-11)23-16(19-13)22-2/h3-9H,1-2H3,(H2,17,18,20).
What are the key properties of 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea?
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-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-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 2381206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).