1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C19H23N3O2S3 — CID 53489084

IUPAC1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C19H23N3O2S3/c1-26-17-7-5-6-16(14-17)21-19(25)20-15-8-10-18(11-9-15)27(23,24)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3,(H2,20,21,25)
InChIKeyKWZLPNUDDXKJHO-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.39
Rot. Bonds5

About 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 53489084) has the molecular formula C19H23N3O2S3 and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID53489084
Molecular FormulaC19H23N3O2S3
Molecular Weight421.61 g/mol
Exact Mass421.10
IUPAC Name1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C19H23N3O2S3/c1-26-17-7-5-6-16(14-17)21-19(25)20-15-8-10-18(11-9-15)27(23,24)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3,(H2,20,21,25)
InChIKeyKWZLPNUDDXKJHO-UHFFFAOYSA-N
XLogP4.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.39
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-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2696922
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 1243346
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53364857
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
CID 26523987
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
N-(3-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26086762

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 53489084) is 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is CSc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is KWZLPNUDDXKJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S3/c1-26-17-7-5-6-16(14-17)21-19(25)20-15-8-10-18(11-9-15)27(23,24)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3,(H2,20,21,25).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 421.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 53489084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).