1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea

C15H21N3O3S2 — CID 71843046

IUPAC1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCCCS(=O)(=O)c1nc2ccc(NC(=O)NC(C)CC)cc2s1
InChIInChI=1S/C15H21N3O3S2/c1-4-8-23(20,21)15-18-12-7-6-11(9-13(12)22-15)17-14(19)16-10(3)5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H2,16,17,19)
InChIKeyQQFFTIFXGNXTSI-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.40
Rot. Bonds6

About 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea

1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea (PubChem CID 71843046) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
PubChem CID71843046
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCCCS(=O)(=O)c1nc2ccc(NC(=O)NC(C)CC)cc2s1
InChIInChI=1S/C15H21N3O3S2/c1-4-8-23(20,21)15-18-12-7-6-11(9-13(12)22-15)17-14(19)16-10(3)5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H2,16,17,19)
InChIKeyQQFFTIFXGNXTSI-UHFFFAOYSA-N
XLogP3.40
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843044
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide
CID 50840238
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-cyclohexyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843041
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843036
1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111113023
1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83289324
1-(2,6-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843039
2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile
CID 168544251
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea (CID 71843046) is 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea is CCCS(=O)(=O)c1nc2ccc(NC(=O)NC(C)CC)cc2s1.
What is the InChIKey of 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is QQFFTIFXGNXTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-4-8-23(20,21)15-18-12-7-6-11(9-13(12)22-15)17-14(19)16-10(3)5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea?
1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 355.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 71843046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).