1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea

C16H24FN3S — CID 43076912

IUPAC1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCCCN1C(C)CNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H24FN3S/c1-12-5-3-4-10-20(12)13(2)11-18-16(21)19-15-8-6-14(17)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,18,19,21)
InChIKeyZMZKZQYXPQTEKA-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.38
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea

1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 43076912) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
PubChem CID43076912
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCCCN1C(C)CNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H24FN3S/c1-12-5-3-4-10-20(12)13(2)11-18-16(21)19-15-8-6-14(17)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,18,19,21)
InChIKeyZMZKZQYXPQTEKA-UHFFFAOYSA-N
XLogP3.38
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.38
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-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea
CID 98682579
1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076905
1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076889
1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076890
1-(furan-2-ylmethyl)-3-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]thiourea
CID 51881993
1-(2-chlorophenyl)-3-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]urea
CID 129368276
N-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]pyridine-4-carboxamide
CID 98719912
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
5-fluoro-2-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 42960760
1-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(2,4,6-trimethylphenyl)urea
CID 129418976
1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
CID 9469539
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135052

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea (CID 43076912) is 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea is CC1CCCCN1C(C)CNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is ZMZKZQYXPQTEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-12-5-3-4-10-20(12)13(2)11-18-16(21)19-15-8-6-14(17)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 309.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 43076912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).