1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C18H18F3N3O3S — CID 166627039

IUPAC1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(N2CCS(=O)(=O)CC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)13-1-3-14(4-2-13)22-17(25)23-15-5-7-16(8-6-15)24-9-11-28(26,27)12-10-24/h1-8H,9-12H2,(H2,22,23,25)
InChIKeyLBXZGGWVUMUGGO-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 166627039) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID166627039
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(N2CCS(=O)(=O)CC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)13-1-3-14(4-2-13)22-17(25)23-15-5-7-16(8-6-15)24-9-11-28(26,27)12-10-24/h1-8H,9-12H2,(H2,22,23,25)
InChIKeyLBXZGGWVUMUGGO-UHFFFAOYSA-N
XLogP3.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 166627039) is 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(N2CCS(=O)(=O)CC2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is LBXZGGWVUMUGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c19-18(20,21)13-1-3-14(4-2-13)22-17(25)23-15-5-7-16(8-6-15)24-9-11-28(26,27)12-10-24/h1-8H,9-12H2,(H2,22,23,25).
What are the key properties of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 413.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166627039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).