1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea

C16H23N3O2S — CID 8655274

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
SMILESC[C@@H]1CCC[C@H](C)N1NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23N3O2S/c1-11-4-3-5-12(2)19(11)18-16(22)17-9-13-6-7-14-15(8-13)21-10-20-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H2,17,18,22)/t11-,12+
InChIKeyPFYCBICOUKWHTQ-TXEJJXNPSA-N
MW321.45 g/mol
LogP2.56
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea (PubChem CID 8655274) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
PubChem CID8655274
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
SMILESC[C@@H]1CCC[C@H](C)N1NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23N3O2S/c1-11-4-3-5-12(2)19(11)18-16(22)17-9-13-6-7-14-15(8-13)21-10-20-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H2,17,18,22)/t11-,12+
InChIKeyPFYCBICOUKWHTQ-TXEJJXNPSA-N
XLogP2.56
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.56
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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 7941796
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
2-(1,3-benzodioxol-5-ylmethylamino)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 24746885
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791437
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea (CID 8655274) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea is C[C@@H]1CCC[C@H](C)N1NC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea?
The InChIKey is PFYCBICOUKWHTQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11-4-3-5-12(2)19(11)18-16(22)17-9-13-6-7-14-15(8-13)21-10-20-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H2,17,18,22)/t11-,12+.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea has a molecular weight of 321.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea is sourced from PubChem (CID 8655274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).