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

C19H20ClF3N4O4S — CID 23636479

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea
SMILESCc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20ClF3N4O4S/c1-9-7-27(18(30)26-16(9)29)15-4-10(14(8-28)31-15)6-24-17(32)25-11-2-3-13(20)12(5-11)19(21,22)23/h2-3,5,7,10,14-15,28H,4,6,8H2,1H3,(H2,24,25,32)(H,26,29,30)/t10-,14-,15-/m1/s1
InChIKeyPGLJFXYYGKUBBV-VCTAVGKDSA-N
MW492.91 g/mol
LogP2.40
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea (PubChem CID 23636479) has the molecular formula C19H20ClF3N4O4S and a molecular weight of 492.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea
PubChem CID23636479
Molecular FormulaC19H20ClF3N4O4S
Molecular Weight492.91 g/mol
Exact Mass492.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea
SMILESCc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20ClF3N4O4S/c1-9-7-27(18(30)26-16(9)29)15-4-10(14(8-28)31-15)6-24-17(32)25-11-2-3-13(20)12(5-11)19(21,22)23/h2-3,5,7,10,14-15,28H,4,6,8H2,1H3,(H2,24,25,32)(H,26,29,30)/t10-,14-,15-/m1/s1
InChIKeyPGLJFXYYGKUBBV-VCTAVGKDSA-N
XLogP2.40
TPSA108.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea (CID 23636479) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea is Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea?
The InChIKey is PGLJFXYYGKUBBV-VCTAVGKDSA-N. The full InChI is InChI=1S/C19H20ClF3N4O4S/c1-9-7-27(18(30)26-16(9)29)15-4-10(14(8-28)31-15)6-24-17(32)25-11-2-3-13(20)12(5-11)19(21,22)23/h2-3,5,7,10,14-15,28H,4,6,8H2,1H3,(H2,24,25,32)(H,26,29,30)/t10-,14-,15-/m1/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea has a molecular weight of 492.91 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea is sourced from PubChem (CID 23636479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).