1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C19H29N3O3S2 — CID 124716332

IUPAC1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C19H29N3O3S2/c1-14-5-3-6-15(2)22(14)27(23,24)18-10-8-16(9-11-18)21-19(26)20-13-17-7-4-12-25-17/h8-11,14-15,17H,3-7,12-13H2,1-2H3,(H2,20,21,26)/t14-,15-,17-/m1/s1
InChIKeyRWVUBVJREOUNPY-BFYDXBDKSA-N
MW411.59 g/mol
LogP3.10
Rot. Bonds5

About 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 124716332) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID124716332
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C19H29N3O3S2/c1-14-5-3-6-15(2)22(14)27(23,24)18-10-8-16(9-11-18)21-19(26)20-13-17-7-4-12-25-17/h8-11,14-15,17H,3-7,12-13H2,1-2H3,(H2,20,21,26)/t14-,15-,17-/m1/s1
InChIKeyRWVUBVJREOUNPY-BFYDXBDKSA-N
XLogP3.10
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 ≤ 53.10
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-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1460149
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea
CID 8002769
1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51392293
methyl N-[4-[(3R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 6551868
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 124716332) is 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1.
What is the InChIKey of 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RWVUBVJREOUNPY-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-14-5-3-6-15(2)22(14)27(23,24)18-10-8-16(9-11-18)21-19(26)20-13-17-7-4-12-25-17/h8-11,14-15,17H,3-7,12-13H2,1-2H3,(H2,20,21,26)/t14-,15-,17-/m1/s1.
What are the key properties of 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 411.59 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 124716332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).