1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea

C9H19N3S — CID 799649

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea
SMILESCNC(=S)NN1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C9H19N3S/c1-7-5-4-6-8(2)12(7)11-9(13)10-3/h7-8H,4-6H2,1-3H3,(H2,10,11,13)/t7-,8-/m0/s1
InChIKeyWASVHXYQOMLPKR-YUMQZZPRSA-N
MW201.34 g/mol
LogP1.26
Rot. Bonds1

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea (PubChem CID 799649) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea
PubChem CID799649
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea
SMILESCNC(=S)NN1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C9H19N3S/c1-7-5-4-6-8(2)12(7)11-9(13)10-3/h7-8H,4-6H2,1-3H3,(H2,10,11,13)/t7-,8-/m0/s1
InChIKeyWASVHXYQOMLPKR-YUMQZZPRSA-N
XLogP1.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
CID 4178428
1-(2,4-dichlorophenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
CID 4139413
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 11928035
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373269
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373270
3-[(2,6-dimethylpiperidin-1-yl)amino]-3-oxopropanoic acid
CID 83024199
N-(2,6-dimethylpiperidin-1-yl)-2-hydroxy-2-methylpropanamide
CID 103430329
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 8655274
1-amino-3-(2,6-dimethylpiperidin-1-yl)-2-methylguanidine
CID 104882398
N-(2,6-dimethylpiperidin-1-yl)-2-(ethylamino)acetamide
CID 83020995
N-(2,6-dimethylpiperidin-1-yl)-2-methoxyacetamide
CID 70906561
2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide
CID 83017266

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea (CID 799649) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea is CNC(=S)NN1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea?
The InChIKey is WASVHXYQOMLPKR-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H19N3S/c1-7-5-4-6-8(2)12(7)11-9(13)10-3/h7-8H,4-6H2,1-3H3,(H2,10,11,13)/t7-,8-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea has a molecular weight of 201.34 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea is sourced from PubChem (CID 799649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).