1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea

C17H26FN3S — CID 100686060

IUPAC1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea
SMILESCC[C@@H]1CCCCN1CCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C17H26FN3S/c1-2-14-8-5-6-12-21(14)13-7-11-19-17(22)20-16-10-4-3-9-15(16)18/h3-4,9-10,14H,2,5-8,11-13H2,1H3,(H2,19,20,22)/t14-/m1/s1
InChIKeySNAYEQBCNPZXHV-CQSZACIVSA-N
MW323.48 g/mol
LogP3.77
Rot. Bonds6

About 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea

1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea (PubChem CID 100686060) has the molecular formula C17H26FN3S and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea
PubChem CID100686060
Molecular FormulaC17H26FN3S
Molecular Weight323.48 g/mol
Exact Mass323.18
IUPAC Name1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea
SMILESCC[C@@H]1CCCCN1CCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C17H26FN3S/c1-2-14-8-5-6-12-21(14)13-7-11-19-17(22)20-16-10-4-3-9-15(16)18/h3-4,9-10,14H,2,5-8,11-13H2,1H3,(H2,19,20,22)/t14-/m1/s1
InChIKeySNAYEQBCNPZXHV-CQSZACIVSA-N
XLogP3.77
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-pyridin-3-ylthiourea
CID 133154592
N-[2-(2-ethylazepan-1-yl)ethyl]-2-fluoroaniline
CID 104692420
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154590
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100686796
ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
CID 125047850
ethyl 3-[3-[(2S)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
CID 100686658
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea (CID 100686060) is 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea is CC[C@@H]1CCCCN1CCCNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is SNAYEQBCNPZXHV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26FN3S/c1-2-14-8-5-6-12-21(14)13-7-11-19-17(22)20-16-10-4-3-9-15(16)18/h3-4,9-10,14H,2,5-8,11-13H2,1H3,(H2,19,20,22)/t14-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea?
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 323.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 100686060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).