1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea

C19H29N3O3S2 — CID 4846327

IUPAC1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NC1CCCCC1
InChIInChI=1S/C19H29N3O3S2/c1-25-18-11-10-16(27(23,24)22-12-6-3-7-13-22)14-17(18)21-19(26)20-15-8-4-2-5-9-15/h10-11,14-15H,2-9,12-13H2,1H3,(H2,20,21,26)
InChIKeyAETZLPXUKRXVAF-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.49
Rot. Bonds5

About 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea

1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 4846327) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID4846327
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NC1CCCCC1
InChIInChI=1S/C19H29N3O3S2/c1-25-18-11-10-16(27(23,24)22-12-6-3-7-13-22)14-17(18)21-19(26)20-15-8-4-2-5-9-15/h10-11,14-15H,2-9,12-13H2,1H3,(H2,20,21,26)
InChIKeyAETZLPXUKRXVAF-UHFFFAOYSA-N
XLogP3.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.49
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-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
1-cyclohexyl-3-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]thiourea
CID 4836004
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 100567287
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methylpiperidine-4-carboxamide
CID 99970714
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea (CID 4846327) is 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is AETZLPXUKRXVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-25-18-11-10-16(27(23,24)22-12-6-3-7-13-22)14-17(18)21-19(26)20-15-8-4-2-5-9-15/h10-11,14-15H,2-9,12-13H2,1H3,(H2,20,21,26).
What are the key properties of 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea?
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 411.59 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 4846327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).