1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane

C19H20BrN3OS — CID 177195101

IUPAC1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane
SMILESCC.O=C(Nc1ccc(Br)cc1)Nc1nc2c(C3CC3)cccc2s1
InChIInChI=1S/C17H14BrN3OS.C2H6/c18-11-6-8-12(9-7-11)19-16(22)21-17-20-15-13(10-4-5-10)2-1-3-14(15)23-17;1-2/h1-3,6-10H,4-5H2,(H2,19,20,21,22);1-2H3
InChIKeyDLQFBCOIJMPVMI-UHFFFAOYSA-N
MW418.36 g/mol
LogP6.61
Rot. Bonds3

About 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane

1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane (PubChem CID 177195101) has the molecular formula C19H20BrN3OS and a molecular weight of 418.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane
PubChem CID177195101
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC Name1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane
SMILESCC.O=C(Nc1ccc(Br)cc1)Nc1nc2c(C3CC3)cccc2s1
InChIInChI=1S/C17H14BrN3OS.C2H6/c18-11-6-8-12(9-7-11)19-16(22)21-17-20-15-13(10-4-5-10)2-1-3-14(15)23-17;1-2/h1-3,6-10H,4-5H2,(H2,19,20,21,22);1-2H3
InChIKeyDLQFBCOIJMPVMI-UHFFFAOYSA-N
XLogP6.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane?
The IUPAC name of 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane (CID 177195101) is 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane is CC.O=C(Nc1ccc(Br)cc1)Nc1nc2c(C3CC3)cccc2s1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane?
The InChIKey is DLQFBCOIJMPVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS.C2H6/c18-11-6-8-12(9-7-11)19-16(22)21-17-20-15-13(10-4-5-10)2-1-3-14(15)23-17;1-2/h1-3,6-10H,4-5H2,(H2,19,20,21,22);1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane?
1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane has a molecular weight of 418.36 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-cyclopropyl-1,3-benzothiazol-2-yl)urea;ethane is sourced from PubChem (CID 177195101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).