1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea

C19H25N4O6PS2 — CID 3033943

IUPAC1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCCOP(=O)(NC(=S)Nc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C19H25N4O6PS2/c1-4-28-30(25,29-5-2)22-19(31)21-17-9-7-6-8-16(17)20-18(24)23-32(26,27)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3,(H2,20,23,24)(H2,21,22,25,31)
InChIKeyNDXFLHPUUKVXLQ-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.97
Rot. Bonds9

About 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea

1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 3033943) has the molecular formula C19H25N4O6PS2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID3033943
Molecular FormulaC19H25N4O6PS2
Molecular Weight500.54 g/mol
Exact Mass500.10
IUPAC Name1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCCOP(=O)(NC(=S)Nc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C19H25N4O6PS2/c1-4-28-30(25,29-5-2)22-19(31)21-17-9-7-6-8-16(17)20-18(24)23-32(26,27)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3,(H2,20,23,24)(H2,21,22,25,31)
InChIKeyNDXFLHPUUKVXLQ-UHFFFAOYSA-N
XLogP3.97
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
CID 138617468
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
1-[2-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 138617489
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
1-[2-methoxy-4-[3-methoxy-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19966637
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-benzamido-3-(4-methylphenyl)sulfonylurea
CID 4142958

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea (CID 3033943) is 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea is CCOP(=O)(NC(=S)Nc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is NDXFLHPUUKVXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N4O6PS2/c1-4-28-30(25,29-5-2)22-19(31)21-17-9-7-6-8-16(17)20-18(24)23-32(26,27)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3,(H2,20,23,24)(H2,21,22,25,31).
What are the key properties of 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea?
1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 500.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 3033943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).