S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate

C18H22N2O2S — CID 102559631

IUPACS-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C2C3C4CCC(C4)C23)cc1
InChIInChI=1S/C18H22N2O2S/c1-20(2)18(22)23-13-7-5-12(6-8-13)19-17(21)16-14-10-3-4-11(9-10)15(14)16/h5-8,10-11,14-16H,3-4,9H2,1-2H3,(H,19,21)
InChIKeyNASXKEKUIUCRLK-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.69
Rot. Bonds3

About S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate

S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate (PubChem CID 102559631) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate
PubChem CID102559631
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameS-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C2C3C4CCC(C4)C23)cc1
InChIInChI=1S/C18H22N2O2S/c1-20(2)18(22)23-13-7-5-12(6-8-13)19-17(21)16-14-10-3-4-11(9-10)15(14)16/h5-8,10-11,14-16H,3-4,9H2,1-2H3,(H,19,21)
InChIKeyNASXKEKUIUCRLK-UHFFFAOYSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R,5R)-N-(4-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98126766
(1S,2R,4R,5S)-N-(4-chlorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98252305
(1R,2S,4S,5R)-N-(4-chlorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98136697
(1S,2R,4R,5S)-N-(4-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98237630
3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid
CID 98870422
(1R,2S,4S,5R)-N-(3,5-dimethylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98189669
3-amino-N-[4-(dimethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119684897
S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579710
N-(4-hydroxy-2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103820530
(1R,2R,4R,5R)-N-(3-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98160421
(1S,2R,4R,5S)-N-(3-cyanophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98787879
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119719010

Frequently Asked Questions

What is the IUPAC name of S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate (CID 102559631) is S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)C2C3C4CCC(C4)C23)cc1.
What is the InChIKey of S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is NASXKEKUIUCRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-20(2)18(22)23-13-7-5-12(6-8-13)19-17(21)16-14-10-3-4-11(9-10)15(14)16/h5-8,10-11,14-16H,3-4,9H2,1-2H3,(H,19,21).
What are the key properties of S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate?
S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 330.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 102559631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).