1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea

C16H25N3O2S2 — CID 27519312

IUPAC1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
InChIInChI=1S/C16H25N3O2S2/c1-12(2)17-16(22)18-14-7-9-15(10-8-14)23(20,21)19-11-5-4-6-13(19)3/h7-10,12-13H,4-6,11H2,1-3H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyZZUOLGTVIVDMFF-CYBMUJFWSA-N
MW355.53 g/mol
LogP2.94
Rot. Bonds4

About 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea

1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea (PubChem CID 27519312) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea
PubChem CID27519312
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Name1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
InChIInChI=1S/C16H25N3O2S2/c1-12(2)17-16(22)18-14-7-9-15(10-8-14)23(20,21)19-11-5-4-6-13(19)3/h7-10,12-13H,4-6,11H2,1-3H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyZZUOLGTVIVDMFF-CYBMUJFWSA-N
XLogP2.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.94
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-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27525385
N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 17217685
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
3-[4-(2-methylpiperidin-1-yl)sulfonylanilino]propane-1,2-diol
CID 168595112
2-(4-chlorophenyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 19114634
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea
CID 27521233
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]thiadiazole-4-carboxamide
CID 26819578
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea (CID 27519312) is 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1.
What is the InChIKey of 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea?
The InChIKey is ZZUOLGTVIVDMFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-12(2)17-16(22)18-14-7-9-15(10-8-14)23(20,21)19-11-5-4-6-13(19)3/h7-10,12-13H,4-6,11H2,1-3H3,(H2,17,18,22)/t13-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea?
1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea has a molecular weight of 355.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 27519312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).