1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea

C21H20BrFN4O2S — CID 71575169

IUPAC1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea
SMILESO=C(CNC(=S)Nc1ccccc1Br)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C21H20BrFN4O2S/c22-16-3-1-2-4-17(16)25-21(30)24-12-19(28)27-9-7-13(8-10-27)20-15-6-5-14(23)11-18(15)29-26-20/h1-6,11,13H,7-10,12H2,(H2,24,25,30)
InChIKeyULSKDVCHTDNKMY-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.42
Rot. Bonds4

About 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea

1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea (PubChem CID 71575169) has the molecular formula C21H20BrFN4O2S and a molecular weight of 491.39 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea
PubChem CID71575169
Molecular FormulaC21H20BrFN4O2S
Molecular Weight491.39 g/mol
Exact Mass490.05
IUPAC Name1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea
SMILESO=C(CNC(=S)Nc1ccccc1Br)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C21H20BrFN4O2S/c22-16-3-1-2-4-17(16)25-21(30)24-12-19(28)27-9-7-13(8-10-27)20-15-6-5-14(23)11-18(15)29-26-20/h1-6,11,13H,7-10,12H2,(H2,24,25,30)
InChIKeyULSKDVCHTDNKMY-UHFFFAOYSA-N
XLogP4.42
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea (CID 71575169) is 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea is O=C(CNC(=S)Nc1ccccc1Br)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea?
The InChIKey is ULSKDVCHTDNKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O2S/c22-16-3-1-2-4-17(16)25-21(30)24-12-19(28)27-9-7-13(8-10-27)20-15-6-5-14(23)11-18(15)29-26-20/h1-6,11,13H,7-10,12H2,(H2,24,25,30).
What are the key properties of 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea?
1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea has a molecular weight of 491.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea is sourced from PubChem (CID 71575169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).