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

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea (PubChem CID 46885250) has the molecular formula C18H18ClF3N4O4S and a molecular weight of 478.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea.

Molecular Properties

Compound Name	1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
PubChem CID	46885250
Molecular Formula	C18H18ClF3N4O4S
Molecular Weight	478.88 g/mol
Exact Mass	478.07
IUPAC Name	1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
SMILES	Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C18H18ClF3N4O4S/c1-8-6-26(17(29)25-15(8)28)14-5-12(13(7-27)30-14)24-16(31)23-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,27H,5,7H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1
InChIKey	MZDLFVKFDHPYOO-BFHYXJOUSA-N
XLogP	2.15
TPSA	108.38 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.88
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea (CID 46885250) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea is Cc1cn([C@H]2C[C@H](NC(=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,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?

The InChIKey is MZDLFVKFDHPYOO-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H18ClF3N4O4S/c1-8-6-26(17(29)25-15(8)28)14-5-12(13(7-27)30-14)24-16(31)23-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,27H,5,7H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1.

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea has a molecular weight of 478.88 g/mol, XLogP of 2.15, 4 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,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea is sourced from PubChem (CID 46885250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).