(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide

C15H20N2O2S — CID 7941796

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
SMILESC[C@H]1CCCCN1C(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O2S/c1-11-4-2-3-7-17(11)15(20)16-9-12-5-6-13-14(8-12)19-10-18-13/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyQXSFXPWTTZOZKP-NSHDSACASA-N
MW292.40 g/mol
LogP2.66
Rot. Bonds2

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide (PubChem CID 7941796) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
PubChem CID7941796
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
SMILESC[C@H]1CCCCN1C(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O2S/c1-11-4-2-3-7-17(11)15(20)16-9-12-5-6-13-14(8-12)19-10-18-13/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyQXSFXPWTTZOZKP-NSHDSACASA-N
XLogP2.66
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 8655274
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791437
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24537601
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide (CID 7941796) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide is C[C@H]1CCCCN1C(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide?
The InChIKey is QXSFXPWTTZOZKP-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-4-2-3-7-17(11)15(20)16-9-12-5-6-13-14(8-12)19-10-18-13/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,16,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide has a molecular weight of 292.40 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 7941796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).