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

C18H20Cl2N4O4S — CID 23635985

IUPAC1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea
SMILESCc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20Cl2N4O4S/c1-9-7-24(18(27)23-16(9)26)15-4-10(14(8-25)28-15)6-21-17(29)22-11-2-3-12(19)13(20)5-11/h2-3,5,7,10,14-15,25H,4,6,8H2,1H3,(H2,21,22,29)(H,23,26,27)/t10-,14-,15-/m1/s1
InChIKeyQLACFVIENZGIIG-VCTAVGKDSA-N
MW459.36 g/mol
LogP2.03
Rot. Bonds5

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

1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea (PubChem CID 23635985) has the molecular formula C18H20Cl2N4O4S and a molecular weight of 459.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea
PubChem CID23635985
Molecular FormulaC18H20Cl2N4O4S
Molecular Weight459.36 g/mol
Exact Mass458.06
IUPAC Name1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea
SMILESCc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20Cl2N4O4S/c1-9-7-24(18(27)23-16(9)26)15-4-10(14(8-25)28-15)6-21-17(29)22-11-2-3-12(19)13(20)5-11/h2-3,5,7,10,14-15,25H,4,6,8H2,1H3,(H2,21,22,29)(H,23,26,27)/t10-,14-,15-/m1/s1
InChIKeyQLACFVIENZGIIG-VCTAVGKDSA-N
XLogP2.03
TPSA108.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.03
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-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea (CID 23635985) is 1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea is Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea?
The InChIKey is QLACFVIENZGIIG-VCTAVGKDSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4S/c1-9-7-24(18(27)23-16(9)26)15-4-10(14(8-25)28-15)6-21-17(29)22-11-2-3-12(19)13(20)5-11/h2-3,5,7,10,14-15,25H,4,6,8H2,1H3,(H2,21,22,29)(H,23,26,27)/t10-,14-,15-/m1/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea?
1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea has a molecular weight of 459.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]thiourea is sourced from PubChem (CID 23635985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).