1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea

C14H17F3N2O4S — CID 97455064

IUPAC1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESCOc1cc(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O4S/c1-13(3-4-24(21,22)8-13)19-12(20)18-10-5-9(14(15,16)17)6-11(7-10)23-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyOMCDTPBCRPVTBG-CYBMUJFWSA-N
MW366.36 g/mol
LogP2.41
Rot. Bonds3

About 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea

1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea (PubChem CID 97455064) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
PubChem CID97455064
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESCOc1cc(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O4S/c1-13(3-4-24(21,22)8-13)19-12(20)18-10-5-9(14(15,16)17)6-11(7-10)23-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyOMCDTPBCRPVTBG-CYBMUJFWSA-N
XLogP2.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea (CID 97455064) is 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea is COc1cc(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The InChIKey is OMCDTPBCRPVTBG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-13(3-4-24(21,22)8-13)19-12(20)18-10-5-9(14(15,16)17)6-11(7-10)23-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20)/t13-/m1/s1.
What are the key properties of 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea?
1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea has a molecular weight of 366.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 97455064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).