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

C17H19ClN4O4S — CID 3000313

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

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

1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea (PubChem CID 3000313) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
PubChem CID3000313
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
SMILESCc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19ClN4O4S/c1-9-7-22(17(25)21-15(9)24)14-6-12(13(8-23)26-14)20-16(27)19-11-4-2-10(18)3-5-11/h2-5,7,12-14,23H,6,8H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14+/m0/s1
InChIKeyAXTLRTHFKMLCCL-BFHYXJOUSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea (CID 3000313) is 1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea is Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?
The InChIKey is AXTLRTHFKMLCCL-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-9-7-22(17(25)21-15(9)24)14-6-12(13(8-23)26-14)20-16(27)19-11-4-2-10(18)3-5-11/h2-5,7,12-14,23H,6,8H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14+/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?
1-(4-chlorophenyl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]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-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea is sourced from PubChem (CID 3000313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).