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

C17H19BrN4O4S — CID 71455419

IUPAC1-(4-bromophenyl)-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(Br)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19BrN4O4S/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
InChIKeyKEWDTHJVYAMYOR-MJBXVCDLSA-N
MW455.33 g/mol
LogP1.24
Rot. Bonds4

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

1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (PubChem CID 71455419) has the molecular formula C17H19BrN4O4S and a molecular weight of 455.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
PubChem CID71455419
Molecular FormulaC17H19BrN4O4S
Molecular Weight455.33 g/mol
Exact Mass454.03
IUPAC Name1-(4-bromophenyl)-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(Br)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19BrN4O4S/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
InChIKeyKEWDTHJVYAMYOR-MJBXVCDLSA-N
XLogP1.24
TPSA108.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 51.24
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-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
CID 23634632
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
(2S)-2-amino-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-methylbutanamide
CID 14456607
1-[(2R,4S,5R)-4-hydroxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101050691
2-fluoro-N-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 57203334
actinium;1-[(5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59948488
CID 67823393
CID 67823393
1-[(2R,5R)-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57086822
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;isothiocyanic acid
CID 172815455

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-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-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (CID 71455419) is 1-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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(Br)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The InChIKey is KEWDTHJVYAMYOR-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H19BrN4O4S/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-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea has a molecular weight of 455.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 71455419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).