1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C19H22FN3O2S2 — CID 53364857

IUPAC1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccc(F)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C19H22FN3O2S2/c1-14-5-10-17(20)18(13-14)22-19(26)21-15-6-8-16(9-7-15)27(24,25)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H2,21,22,26)
InChIKeyWTUHXBJOGCIQOX-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.12
Rot. Bonds4

About 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 53364857) has the molecular formula C19H22FN3O2S2 and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID53364857
Molecular FormulaC19H22FN3O2S2
Molecular Weight407.54 g/mol
Exact Mass407.11
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccc(F)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C19H22FN3O2S2/c1-14-5-10-17(20)18(13-14)22-19(26)21-15-6-8-16(9-7-15)27(24,25)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H2,21,22,26)
InChIKeyWTUHXBJOGCIQOX-UHFFFAOYSA-N
XLogP4.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271641
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
2-(2-fluoro-4-methylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9100939
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
2-bromo-N-(2-fluoro-5-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26881892
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 19075566
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
CID 26931358

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 53364857) is 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is Cc1ccc(F)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is WTUHXBJOGCIQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S2/c1-14-5-10-17(20)18(13-14)22-19(26)21-15-6-8-16(9-7-15)27(24,25)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H2,21,22,26).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 407.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 53364857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).