1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea

C17H27N5S — CID 42943839

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea
SMILESCCN1CCCC1CNC(=S)Nc1ccc(N2CCCC2)nc1
InChIInChI=1S/C17H27N5S/c1-2-21-11-5-6-15(21)13-19-17(23)20-14-7-8-16(18-12-14)22-9-3-4-10-22/h7-8,12,15H,2-6,9-11,13H2,1H3,(H2,19,20,23)
InChIKeyADFVDLLMVAUPJE-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.45
Rot. Bonds5

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea (PubChem CID 42943839) has the molecular formula C17H27N5S and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea
PubChem CID42943839
Molecular FormulaC17H27N5S
Molecular Weight333.50 g/mol
Exact Mass333.20
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea
SMILESCCN1CCCC1CNC(=S)Nc1ccc(N2CCCC2)nc1
InChIInChI=1S/C17H27N5S/c1-2-21-11-5-6-15(21)13-19-17(23)20-14-7-8-16(18-12-14)22-9-3-4-10-22/h7-8,12,15H,2-6,9-11,13H2,1H3,(H2,19,20,23)
InChIKeyADFVDLLMVAUPJE-UHFFFAOYSA-N
XLogP2.45
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1,4-dicarboxamide
CID 52527484
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 2464363
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 74246890
5-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 104640017
1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea
CID 133219887
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 7987088

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea (CID 42943839) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea is CCN1CCCC1CNC(=S)Nc1ccc(N2CCCC2)nc1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea?
The InChIKey is ADFVDLLMVAUPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S/c1-2-21-11-5-6-15(21)13-19-17(23)20-14-7-8-16(18-12-14)22-9-3-4-10-22/h7-8,12,15H,2-6,9-11,13H2,1H3,(H2,19,20,23).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea has a molecular weight of 333.50 g/mol, XLogP of 2.45, 5 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-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea is sourced from PubChem (CID 42943839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).