O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate

C18H28N2OS — CID 97356637

IUPACO-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate
SMILESCc1cccc(C)c1NC(=S)OCCN1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C18H28N2OS/c1-13-7-5-8-14(2)17(13)19-18(22)21-12-11-20-15(3)9-6-10-16(20)4/h5,7-8,15-16H,6,9-12H2,1-4H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyLOZHHARHRPPQGG-HZPDHXFCSA-N
MW320.50 g/mol
LogP4.28
Rot. Bonds4

About O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate

O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate (PubChem CID 97356637) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate
PubChem CID97356637
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC NameO-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate
SMILESCc1cccc(C)c1NC(=S)OCCN1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C18H28N2OS/c1-13-7-5-8-14(2)17(13)19-18(22)21-12-11-20-15(3)9-6-10-16(20)4/h5,7-8,15-16H,6,9-12H2,1-4H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyLOZHHARHRPPQGG-HZPDHXFCSA-N
XLogP4.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate?
The IUPAC name of O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate (CID 97356637) is O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate.
What is the SMILES notation for O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate?
The canonical SMILES for O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate is Cc1cccc(C)c1NC(=S)OCCN1[C@H](C)CCC[C@H]1C.
What is the InChIKey of O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate?
The InChIKey is LOZHHARHRPPQGG-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-13-7-5-8-14(2)17(13)19-18(22)21-12-11-20-15(3)9-6-10-16(20)4/h5,7-8,15-16H,6,9-12H2,1-4H3,(H,19,22)/t15-,16-/m1/s1.
What are the key properties of O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate?
O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate has a molecular weight of 320.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl] N-(2,6-dimethylphenyl)carbamothioate is sourced from PubChem (CID 97356637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).