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

C18H18ClF3N4O3S — CID 23634748

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
SMILESCc1cn([C@@H]2CC[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18ClF3N4O3S/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/h2,4,6,8,11,14H,3,5,7H2,1H3,(H2,23,24,30)(H,25,27,28)/t11-,14-/m0/s1
InChIKeyWWBJNCJRIKLDSI-FZMZJTMJSA-N
MW462.88 g/mol
LogP3.18
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (PubChem CID 23634748) has the molecular formula C18H18ClF3N4O3S and a molecular weight of 462.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
PubChem CID23634748
Molecular FormulaC18H18ClF3N4O3S
Molecular Weight462.88 g/mol
Exact Mass462.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
SMILESCc1cn([C@@H]2CC[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18ClF3N4O3S/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/h2,4,6,8,11,14H,3,5,7H2,1H3,(H2,23,24,30)(H,25,27,28)/t11-,14-/m0/s1
InChIKeyWWBJNCJRIKLDSI-FZMZJTMJSA-N
XLogP3.18
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 23634631
CID 23634631
CID 57393641
CID 57393641
CID 46885250
CID 46885250
CID 56656556
CID 56656556
CID 23636103
CID 23636103
CID 23636226
CID 23636226
CID 23636227
CID 23636227
CID 23636479
CID 23636479
CID 49771519
CID 49771519
CID 71457249
CID 71457249
CID 71462607
CID 71462607
CID 3000313
CID 3000313

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)oxolan-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)oxolan-2-yl]methyl]thiourea (CID 23634748) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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)oxolan-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)oxolan-2-yl]methyl]thiourea is Cc1cn([C@@H]2CC[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)oxolan-2-yl]methyl]thiourea?
The InChIKey is WWBJNCJRIKLDSI-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3S/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/h2,4,6,8,11,14H,3,5,7H2,1H3,(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)oxolan-2-yl]methyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea has a molecular weight of 462.88 g/mol, XLogP of 3.18, 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)oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 23634748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).