1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea

C18H16ClF3N4O3S — CID 23636227

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea
SMILESCc1cn([C@@H]2C=C[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16ClF3N4O3S/c1-9-8-26(17(28)25-15(9)27)14-5-3-11(29-14)7-23-16(30)24-10-2-4-13(19)12(6-10)18(20,21)22/h2-6,8,11,14H,7H2,1H3,(H2,23,24,30)(H,25,27,28)/t11-,14-/m0/s1
InChIKeyBYYDKJRNWJZFLB-FZMZJTMJSA-N
MW460.87 g/mol
LogP2.96
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea (PubChem CID 23636227) has the molecular formula C18H16ClF3N4O3S and a molecular weight of 460.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea
PubChem CID23636227
Molecular FormulaC18H16ClF3N4O3S
Molecular Weight460.87 g/mol
Exact Mass460.06
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea
SMILESCc1cn([C@@H]2C=C[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16ClF3N4O3S/c1-9-8-26(17(28)25-15(9)27)14-5-3-11(29-14)7-23-16(30)24-10-2-4-13(19)12(6-10)18(20,21)22/h2-6,8,11,14H,7H2,1H3,(H2,23,24,30)(H,25,27,28)/t11-,14-/m0/s1
InChIKeyBYYDKJRNWJZFLB-FZMZJTMJSA-N
XLogP2.96
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea (CID 23636227) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea is Cc1cn([C@@H]2C=C[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea?
The InChIKey is BYYDKJRNWJZFLB-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3S/c1-9-8-26(17(28)25-15(9)27)14-5-3-11(29-14)7-23-16(30)24-10-2-4-13(19)12(6-10)18(20,21)22/h2-6,8,11,14H,7H2,1H3,(H2,23,24,30)(H,25,27,28)/t11-,14-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea has a molecular weight of 460.87 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]thiourea is sourced from PubChem (CID 23636227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).