N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide

C22H32N2OS — CID 21477045

IUPACN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide
SMILESCOc1cc(C)ccc1C(=S)NC1CCN(C2C3CCCC2CCC3)C1
InChIInChI=1S/C22H32N2OS/c1-15-9-10-19(20(13-15)25-2)22(26)23-18-11-12-24(14-18)21-16-5-3-6-17(21)8-4-7-16/h9-10,13,16-18,21H,3-8,11-12,14H2,1-2H3,(H,23,26)
InChIKeyGOMHZRDRHBTDSP-UHFFFAOYSA-N
MW372.58 g/mol
LogP4.31
Rot. Bonds4

About N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide

N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide (PubChem CID 21477045) has the molecular formula C22H32N2OS and a molecular weight of 372.58 g/mol. Its IUPAC name is N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide
PubChem CID21477045
Molecular FormulaC22H32N2OS
Molecular Weight372.58 g/mol
Exact Mass372.22
IUPAC NameN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide
SMILESCOc1cc(C)ccc1C(=S)NC1CCN(C2C3CCCC2CCC3)C1
InChIInChI=1S/C22H32N2OS/c1-15-9-10-19(20(13-15)25-2)22(26)23-18-11-12-24(14-18)21-16-5-3-6-17(21)8-4-7-16/h9-10,13,16-18,21H,3-8,11-12,14H2,1-2H3,(H,23,26)
InChIKeyGOMHZRDRHBTDSP-UHFFFAOYSA-N
XLogP4.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.31
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-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide
CID 21477013
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide
CID 67721126
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide
CID 67720688
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride
CID 21477032
1-cyclopropyl-N-(2-methoxy-5-methylphenyl)pyrrolidin-3-amine
CID 55139647
4-amino-N-[(1R)-1-cycloheptylethyl]-2-methoxybenzamide
CID 107207952
N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
CID 17282071
1-(2-methoxy-4-methylphenyl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960703
(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 110834780
(2-methoxy-5-methylphenyl)-(3-methylcyclohexyl)methanone
CID 62795415
N-cyclopentyl-2-methoxy-4-methylaniline
CID 60932098
1,3-bis(2-methoxy-4-methylphenyl)thiourea
CID 17370539

Frequently Asked Questions

What is the IUPAC name of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide?
The IUPAC name of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide (CID 21477045) is N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide.
What is the SMILES notation for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide?
The canonical SMILES for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide is COc1cc(C)ccc1C(=S)NC1CCN(C2C3CCCC2CCC3)C1.
What is the InChIKey of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide?
The InChIKey is GOMHZRDRHBTDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2OS/c1-15-9-10-19(20(13-15)25-2)22(26)23-18-11-12-24(14-18)21-16-5-3-6-17(21)8-4-7-16/h9-10,13,16-18,21H,3-8,11-12,14H2,1-2H3,(H,23,26).
What are the key properties of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide?
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide has a molecular weight of 372.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide is sourced from PubChem (CID 21477045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).