1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea

C17H26FN3S — CID 100736580

IUPAC1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H26FN3S/c1-13-10-14(2)12-21(11-13)9-3-8-19-17(22)20-16-6-4-15(18)5-7-16/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,22)/t13-,14-/m1/s1
InChIKeyPUGLPAVARNALLA-ZIAGYGMSSA-N
MW323.48 g/mol
LogP3.48
Rot. Bonds5

About 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea

1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea (PubChem CID 100736580) has the molecular formula C17H26FN3S and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
PubChem CID100736580
Molecular FormulaC17H26FN3S
Molecular Weight323.48 g/mol
Exact Mass323.18
IUPAC Name1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H26FN3S/c1-13-10-14(2)12-21(11-13)9-3-8-19-17(22)20-16-6-4-15(18)5-7-16/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,22)/t13-,14-/m1/s1
InChIKeyPUGLPAVARNALLA-ZIAGYGMSSA-N
XLogP3.48
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.48
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-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
CID 133154863
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233327

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea (CID 100736580) is 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea is C[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is PUGLPAVARNALLA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26FN3S/c1-13-10-14(2)12-21(11-13)9-3-8-19-17(22)20-16-6-4-15(18)5-7-16/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,22)/t13-,14-/m1/s1.
What are the key properties of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea?
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 323.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 100736580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).