1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea

C19H18FN5O4S2 — CID 4985480

IUPAC1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)nc(OC)n1
InChIInChI=1S/C19H18FN5O4S2/c1-28-17-11-16(23-18(24-17)29-2)25-31(26,27)15-9-7-14(8-10-15)22-19(30)21-13-5-3-12(20)4-6-13/h3-11H,1-2H3,(H2,21,22,30)(H,23,24,25)
InChIKeyTYOJGONQMILWQM-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea (PubChem CID 4985480) has the molecular formula C19H18FN5O4S2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
PubChem CID4985480
Molecular FormulaC19H18FN5O4S2
Molecular Weight463.52 g/mol
Exact Mass463.08
IUPAC Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)nc(OC)n1
InChIInChI=1S/C19H18FN5O4S2/c1-28-17-11-16(23-18(24-17)29-2)25-31(26,27)15-9-7-14(8-10-15)22-19(30)21-13-5-3-12(20)4-6-13/h3-11H,1-2H3,(H2,21,22,30)(H,23,24,25)
InChIKeyTYOJGONQMILWQM-UHFFFAOYSA-N
XLogP3.24
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-pyridin-4-ylthiourea
CID 134129947
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784
methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4660134
2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 3520706
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4635813
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 3831711
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
1-(3,4-dichlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 2206595
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 134131342
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508767

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea (CID 4985480) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea is COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)nc(OC)n1.
What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is TYOJGONQMILWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O4S2/c1-28-17-11-16(23-18(24-17)29-2)25-31(26,27)15-9-7-14(8-10-15)22-19(30)21-13-5-3-12(20)4-6-13/h3-11H,1-2H3,(H2,21,22,30)(H,23,24,25).
What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea?
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 463.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 4985480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).