1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea

C13H13ClN4O2S — CID 16654102

IUPAC1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea
SMILESCn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C13H13ClN4O2S/c1-17-10(7-11(19)18(2)13(17)20)16-12(21)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3,(H2,15,16,21)
InChIKeyZWXAFNITUVDJNA-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.55
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea

1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea (PubChem CID 16654102) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea
PubChem CID16654102
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea
SMILESCn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C13H13ClN4O2S/c1-17-10(7-11(19)18(2)13(17)20)16-12(21)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3,(H2,15,16,21)
InChIKeyZWXAFNITUVDJNA-UHFFFAOYSA-N
XLogP1.55
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea (CID 16654102) is 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea is Cn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea?
The InChIKey is ZWXAFNITUVDJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-17-10(7-11(19)18(2)13(17)20)16-12(21)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3,(H2,15,16,21).
What are the key properties of 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea?
1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea has a molecular weight of 324.79 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea is sourced from PubChem (CID 16654102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).