1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea

C18H19N3O3S2 — CID 83289324

IUPAC1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc2nc(S(=O)(=O)C(C)C)sc2c1
InChIInChI=1S/C18H19N3O3S2/c1-11(2)26(23,24)18-21-15-9-8-13(10-16(15)25-18)19-17(22)20-14-7-5-4-6-12(14)3/h4-11H,1-3H3,(H2,19,20,22)
InChIKeyMBASKEWRVXDUSQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.43
Rot. Bonds4

About 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea

1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea (PubChem CID 83289324) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
PubChem CID83289324
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc2nc(S(=O)(=O)C(C)C)sc2c1
InChIInChI=1S/C18H19N3O3S2/c1-11(2)26(23,24)18-21-15-9-8-13(10-16(15)25-18)19-17(22)20-14-7-5-4-6-12(14)3/h4-11H,1-3H3,(H2,19,20,22)
InChIKeyMBASKEWRVXDUSQ-UHFFFAOYSA-N
XLogP4.43
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83287784
1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83288085
1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83280696
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843036
1-(2,6-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843039
1-cyclohexyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843041
N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269551
2-[[6-[(2-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268678
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171
1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
1-(2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 8853021
2-[[6-[(2,4-difluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268675

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea (CID 83289324) is 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea is Cc1ccccc1NC(=O)Nc1ccc2nc(S(=O)(=O)C(C)C)sc2c1.
What is the InChIKey of 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is MBASKEWRVXDUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-11(2)26(23,24)18-21-15-9-8-13(10-16(15)25-18)19-17(22)20-14-7-5-4-6-12(14)3/h4-11H,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 389.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 83289324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).