1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C18H20FN3O3S2 — CID 53489000

IUPAC1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCc1cc(F)ccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H20FN3O3S2/c1-13-12-14(19)2-7-17(13)21-18(26)20-15-3-5-16(6-4-15)27(23,24)22-8-10-25-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,26)
InChIKeyDMLKYUYAXVLHKK-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.96
Rot. Bonds4

About 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 53489000) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID53489000
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCc1cc(F)ccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H20FN3O3S2/c1-13-12-14(19)2-7-17(13)21-18(26)20-15-3-5-16(6-4-15)27(23,24)22-8-10-25-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,26)
InChIKeyDMLKYUYAXVLHKK-UHFFFAOYSA-N
XLogP2.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271641
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(4-fluorophenyl)-3-(4-methoxy-2-morpholin-4-ylsulfonylphenyl)thiourea
CID 23884042
4-fluoro-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 100690280
1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 25035866
1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 24501806
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23828394
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53364857
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 53489000) is 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is Cc1cc(F)ccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is DMLKYUYAXVLHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c1-13-12-14(19)2-7-17(13)21-18(26)20-15-3-5-16(6-4-15)27(23,24)22-8-10-25-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,26).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 409.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 53489000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).