1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea

C18H23N3S — CID 71903120

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
SMILESCCN1CCCC1CNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C18H23N3S/c1-2-21-12-6-9-15(21)13-19-18(22)20-17-11-5-8-14-7-3-4-10-16(14)17/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H2,19,20,22)
InChIKeyLIVXXRDCVOXLJO-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.61
Rot. Bonds4

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea (PubChem CID 71903120) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
PubChem CID71903120
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
SMILESCCN1CCCC1CNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C18H23N3S/c1-2-21-12-6-9-15(21)13-19-18(22)20-17-11-5-8-14-7-3-4-10-16(14)17/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H2,19,20,22)
InChIKeyLIVXXRDCVOXLJO-UHFFFAOYSA-N
XLogP3.61
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 73147368
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 7987088
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 2464363
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(2-methylphenyl)oxamide
CID 7242428
1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 71876765
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea (CID 71903120) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea is CCN1CCCC1CNC(=S)Nc1cccc2ccccc12.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea?
The InChIKey is LIVXXRDCVOXLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-2-21-12-6-9-15(21)13-19-18(22)20-17-11-5-8-14-7-3-4-10-16(14)17/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H2,19,20,22).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea has a molecular weight of 313.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 71903120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).