1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C19H23F3N6OS — CID 66644223

IUPAC1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCCCN(CCC)n1nc(C(F)(F)F)cc1CNC(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C19H23F3N6OS/c1-3-7-27(8-4-2)28-14(10-17(26-28)19(20,21)22)11-23-18(29)25-13-5-6-15-16(9-13)30-12-24-15/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H2,23,25,29)
InChIKeyRYKWRIADKOQIMZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.59
Rot. Bonds8

About 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 66644223) has the molecular formula C19H23F3N6OS and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID66644223
Molecular FormulaC19H23F3N6OS
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCCCN(CCC)n1nc(C(F)(F)F)cc1CNC(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C19H23F3N6OS/c1-3-7-27(8-4-2)28-14(10-17(26-28)19(20,21)22)11-23-18(29)25-13-5-6-15-16(9-13)30-12-24-15/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H2,23,25,29)
InChIKeyRYKWRIADKOQIMZ-UHFFFAOYSA-N
XLogP4.59
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 66644223) is 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is CCCN(CCC)n1nc(C(F)(F)F)cc1CNC(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is RYKWRIADKOQIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6OS/c1-3-7-27(8-4-2)28-14(10-17(26-28)19(20,21)22)11-23-18(29)25-13-5-6-15-16(9-13)30-12-24-15/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H2,23,25,29).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 440.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 66644223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).