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

C18H22N4O4S — CID 23636222

IUPAC1-benzyl-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)NCc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O4S/c1-11-10-22(18(25)21-16(11)24)15-7-13(23)14(26-15)9-20-17(27)19-8-12-5-3-2-4-6-12/h2-6,10,13-15,23H,7-9H2,1H3,(H2,19,20,27)(H,21,24,25)/t13-,14+,15-/m0/s1
InChIKeyCEFWDVWKNRAMJK-ZNMIVQPWSA-N
MW390.47 g/mol
LogP0.16
Rot. Bonds5

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

1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (PubChem CID 23636222) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
PubChem CID23636222
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-benzyl-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)NCc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O4S/c1-11-10-22(18(25)21-16(11)24)15-7-13(23)14(26-15)9-20-17(27)19-8-12-5-3-2-4-6-12/h2-6,10,13-15,23H,7-9H2,1H3,(H2,19,20,27)(H,21,24,25)/t13-,14+,15-/m0/s1
InChIKeyCEFWDVWKNRAMJK-ZNMIVQPWSA-N
XLogP0.16
TPSA108.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.16
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

2',5'-Dideoxy-5'-(Tritylamino)uridine
CID 11431328
2',5'-Dideoxy-5'-[(Diphenylmethyl)amino]uridine
CID 54753440
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-2-phenyl-acetamide
CID 5272853
1-{4-Hydroxy-5-[(trityl-amino)-methyl]-tetrahydro-furan-2-yl}-1H-pyrimidine-2,4-dione
CID 44403852
N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-o-tolyl-acetamide
CID 44290252
N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-(2-fluoro-phenyl)-acetamide
CID 44290253
5-Phenylethynyluridine
CID 11163724
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-[(E)-styryl]pyrimidine-2,4-dione
CID 6473807
1-[5-(Benzylamino-methyl)-4-hydroxy-tetrahydro-furan-2-yl]-1H-pyrimidine-2,4-dione
CID 44403913
3-Benzyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 267295
4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide
CID 46903736
1-benzhydryl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]thiourea
CID 23634745

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (CID 23636222) is 1-benzyl-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-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-benzyl-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)NCc3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The InChIKey is CEFWDVWKNRAMJK-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11-10-22(18(25)21-16(11)24)15-7-13(23)14(26-15)9-20-17(27)19-8-12-5-3-2-4-6-12/h2-6,10,13-15,23H,7-9H2,1H3,(H2,19,20,27)(H,21,24,25)/t13-,14+,15-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea has a molecular weight of 390.47 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 23636222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).