1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea

C17H19ClN4O4S — CID 23636103

IUPAC1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19ClN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14-/m0/s1
InChIKeyABWFKNMKMWWFOG-MJBXVCDLSA-N
MW410.88 g/mol
LogP1.13
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea

1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (PubChem CID 23636103) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
PubChem CID23636103
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19ClN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14-/m0/s1
InChIKeyABWFKNMKMWWFOG-MJBXVCDLSA-N
XLogP1.13
TPSA108.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]thiourea
CID 23634631
1-[4-Chloranyl-3-(Trifluoromethyl)phenyl]-3-[[(2r,3s)-5-[5-Methyl-2,4-Bis(Oxidanylidene)pyrimidin-1-Yl]-3-Oxidanyl-Oxolan-2-Yl]methyl]thiourea
CID 57393641
1-(3,4-dichlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]thiourea
CID 23636105
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]thiourea
CID 46885250
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2-oxo-4-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]thiourea
CID 56656556
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-[4-(1-piperidyl)phenyl]urea
CID 71460860
1-(3,4-dichlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 23634747
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
CID 23634748
1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]methyl]thiourea
CID 23635985
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(p-tolyl)thiourea
CID 23636104
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 23636226
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]methyl]thiourea
CID 23636479

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (CID 23636103) is 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The InChIKey is ABWFKNMKMWWFOG-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea has a molecular weight of 410.88 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 23636103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).