1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C17H15F3N2O4S — CID 112834813

IUPAC1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15F3N2O4S/c18-17(19,20)26-12-7-5-11(6-8-12)21-16(23)22-14-9-10-27(24,25)15-4-2-1-3-13(14)15/h1-8,14H,9-10H2,(H2,21,22,23)
InChIKeyQKRTXXXLNZHKHN-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.63
Rot. Bonds3

About 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 112834813) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID112834813
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15F3N2O4S/c18-17(19,20)26-12-7-5-11(6-8-12)21-16(23)22-14-9-10-27(24,25)15-4-2-1-3-13(14)15/h1-8,14H,9-10H2,(H2,21,22,23)
InChIKeyQKRTXXXLNZHKHN-UHFFFAOYSA-N
XLogP3.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea
CID 112834767
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162037
1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea
CID 112834809
1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 142295352
1-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 7513471
1-[4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
CID 118409098
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 154837904
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68950094
1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11590332
1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
CID 145475089
1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
CID 139210751

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 112834813) is 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is QKRTXXXLNZHKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c18-17(19,20)26-12-7-5-11(6-8-12)21-16(23)22-14-9-10-27(24,25)15-4-2-1-3-13(14)15/h1-8,14H,9-10H2,(H2,21,22,23).
What are the key properties of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 400.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 112834813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).