1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea

C21H27N3O2S2 — CID 27525385

IUPAC1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C21H27N3O2S2/c1-3-17-7-9-18(10-8-17)22-21(27)23-19-11-13-20(14-12-19)28(25,26)24-15-5-4-6-16(24)2/h7-14,16H,3-6,15H2,1-2H3,(H2,22,23,27)/t16-/m0/s1
InChIKeySFHAIISXLZFLSP-INIZCTEOSA-N
MW417.60 g/mol
LogP4.62
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea

1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea (PubChem CID 27525385) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
PubChem CID27525385
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C21H27N3O2S2/c1-3-17-7-9-18(10-8-17)22-21(27)23-19-11-13-20(14-12-19)28(25,26)24-15-5-4-6-16(24)2/h7-14,16H,3-6,15H2,1-2H3,(H2,22,23,27)/t16-/m0/s1
InChIKeySFHAIISXLZFLSP-INIZCTEOSA-N
XLogP4.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.62
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-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27522605
1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea
CID 27519312
N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 17217685
2-(4-chlorophenyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 19114634
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide
CID 124769258
N-(4-ethylphenyl)-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836945
2-methyl-1-(4-pentylphenyl)sulfonylpiperidine
CID 3419634
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
N-(4-ethylphenyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxoquinazolin-1-yl]acetamide
CID 53490927
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
N-heptyl-4-(2-methylpiperidin-1-yl)sulfonylaniline
CID 110826925

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea (CID 27525385) is 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea is CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The InChIKey is SFHAIISXLZFLSP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-3-17-7-9-18(10-8-17)22-21(27)23-19-11-13-20(14-12-19)28(25,26)24-15-5-4-6-16(24)2/h7-14,16H,3-6,15H2,1-2H3,(H2,22,23,27)/t16-/m0/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea has a molecular weight of 417.60 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea is sourced from PubChem (CID 27525385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).