1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea

C20H38N4OS — CID 146083266

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea
SMILESCCN1CCCC1CNC(=S)NCC1(N2CCC(OC)CC2)CCCC1
InChIInChI=1S/C20H38N4OS/c1-3-23-12-6-7-17(23)15-21-19(26)22-16-20(10-4-5-11-20)24-13-8-18(25-2)9-14-24/h17-18H,3-16H2,1-2H3,(H2,21,22,26)
InChIKeyJAJNLDVBJWHLMN-UHFFFAOYSA-N
MW382.62 g/mol
LogP2.36
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea (PubChem CID 146083266) has the molecular formula C20H38N4OS and a molecular weight of 382.62 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea
PubChem CID146083266
Molecular FormulaC20H38N4OS
Molecular Weight382.62 g/mol
Exact Mass382.28
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea
SMILESCCN1CCCC1CNC(=S)NCC1(N2CCC(OC)CC2)CCCC1
InChIInChI=1S/C20H38N4OS/c1-3-23-12-6-7-17(23)15-21-19(26)22-16-20(10-4-5-11-20)24-13-8-18(25-2)9-14-24/h17-18H,3-16H2,1-2H3,(H2,21,22,26)
InChIKeyJAJNLDVBJWHLMN-UHFFFAOYSA-N
XLogP2.36
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea with MolForge

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Related Compounds

(2R)-2-amino-N-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]propanamide;dihydrochloride
CID 119882208
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 7987088
1-[[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433973
N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide
CID 43414187
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methane
CID 159182126
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 124832368
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methanethiol
CID 143677911
1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]thiourea
CID 8788201
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
[1-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]cyclohexyl]methanol
CID 81411194

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea (CID 146083266) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea is CCN1CCCC1CNC(=S)NCC1(N2CCC(OC)CC2)CCCC1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea?
The InChIKey is JAJNLDVBJWHLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4OS/c1-3-23-12-6-7-17(23)15-21-19(26)22-16-20(10-4-5-11-20)24-13-8-18(25-2)9-14-24/h17-18H,3-16H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea has a molecular weight of 382.62 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 146083266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).