1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea

C44H34F6N6O3S — CID 91344921

IUPAC1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea
SMILESCCN(C(=O)Nc1ccccc1Cc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)N(C(=S)Nc1ccccc1)c1ccccc1Cc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C44H34F6N6O3S/c1-2-55(41(59)54-35-14-8-6-10-28(35)20-26-16-18-36-31(22-26)33(43(45,46)47)24-39(57)52-36)56(42(60)51-30-12-4-3-5-13-30)38-15-9-7-11-29(38)21-27-17-19-37-32(23-27)34(44(48,49)50)25-40(58)53-37/h3-19,22-25H,2,20-21H2,1H3,(H,51,60)(H,52,57)(H,53,58)(H,54,59)
InChIKeyMIYVFQLJLMNNTP-UHFFFAOYSA-N
MW840.85 g/mol
LogP10.26
Rot. Bonds8

About 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea

1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea (PubChem CID 91344921) has the molecular formula C44H34F6N6O3S and a molecular weight of 840.85 g/mol. Its IUPAC name is 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea
PubChem CID91344921
Molecular FormulaC44H34F6N6O3S
Molecular Weight840.85 g/mol
Exact Mass840.23
IUPAC Name1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea
SMILESCCN(C(=O)Nc1ccccc1Cc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)N(C(=S)Nc1ccccc1)c1ccccc1Cc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C44H34F6N6O3S/c1-2-55(41(59)54-35-14-8-6-10-28(35)20-26-16-18-36-31(22-26)33(43(45,46)47)24-39(57)52-36)56(42(60)51-30-12-4-3-5-13-30)38-15-9-7-11-29(38)21-27-17-19-37-32(23-27)34(44(48,49)50)25-40(58)53-37/h3-19,22-25H,2,20-21H2,1H3,(H,51,60)(H,52,57)(H,53,58)(H,54,59)
InChIKeyMIYVFQLJLMNNTP-UHFFFAOYSA-N
XLogP10.26
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.85
LogP ≤ 510.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea?
The IUPAC name of 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea (CID 91344921) is 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea.
What is the SMILES notation for 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea?
The canonical SMILES for 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea is CCN(C(=O)Nc1ccccc1Cc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)N(C(=S)Nc1ccccc1)c1ccccc1Cc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea?
The InChIKey is MIYVFQLJLMNNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F6N6O3S/c1-2-55(41(59)54-35-14-8-6-10-28(35)20-26-16-18-36-31(22-26)33(43(45,46)47)24-39(57)52-36)56(42(60)51-30-12-4-3-5-13-30)38-15-9-7-11-29(38)21-27-17-19-37-32(23-27)34(44(48,49)50)25-40(58)53-37/h3-19,22-25H,2,20-21H2,1H3,(H,51,60)(H,52,57)(H,53,58)(H,54,59).
What are the key properties of 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea?
1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea has a molecular weight of 840.85 g/mol, XLogP of 10.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea is sourced from PubChem (CID 91344921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).