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

C18H22N4O4S — CID 23636104

IUPAC1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C18H22N4O4S/c1-10-3-5-12(6-4-10)20-17(27)19-8-14-13(23)7-15(26-14)22-9-11(2)16(24)21-18(22)25/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,27)(H,21,24,25)/t13-,14+,15-/m0/s1
InChIKeyJWRGJCVYXDYHPA-ZNMIVQPWSA-N
MW390.47 g/mol
LogP0.79
Rot. Bonds4

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

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea (PubChem CID 23636104) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea
PubChem CID23636104
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C18H22N4O4S/c1-10-3-5-12(6-4-10)20-17(27)19-8-14-13(23)7-15(26-14)22-9-11(2)16(24)21-18(22)25/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,27)(H,21,24,25)/t13-,14+,15-/m0/s1
InChIKeyJWRGJCVYXDYHPA-ZNMIVQPWSA-N
XLogP0.79
TPSA108.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.79
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-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea (CID 23636104) is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1.
What is the InChIKey of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea?
The InChIKey is JWRGJCVYXDYHPA-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-10-3-5-12(6-4-10)20-17(27)19-8-14-13(23)7-15(26-14)22-9-11(2)16(24)21-18(22)25/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,27)(H,21,24,25)/t13-,14+,15-/m0/s1.
What are the key properties of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea?
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea has a molecular weight of 390.47 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 23636104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).