1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea

C16H23F2N3S — CID 98682579

IUPAC1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea
SMILESC[C@H](CNC(=S)Nc1ccc(F)cc1F)N1CCCC[C@@H]1C
InChIInChI=1S/C16H23F2N3S/c1-11-5-3-4-8-21(11)12(2)10-19-16(22)20-15-7-6-13(17)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H2,19,20,22)/t11-,12+/m0/s1
InChIKeySBQVETZUMQYRSH-NWDGAFQWSA-N
MW327.44 g/mol
LogP3.51
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea

1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea (PubChem CID 98682579) has the molecular formula C16H23F2N3S and a molecular weight of 327.44 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea
PubChem CID98682579
Molecular FormulaC16H23F2N3S
Molecular Weight327.44 g/mol
Exact Mass327.16
IUPAC Name1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea
SMILESC[C@H](CNC(=S)Nc1ccc(F)cc1F)N1CCCC[C@@H]1C
InChIInChI=1S/C16H23F2N3S/c1-11-5-3-4-8-21(11)12(2)10-19-16(22)20-15-7-6-13(17)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H2,19,20,22)/t11-,12+/m0/s1
InChIKeySBQVETZUMQYRSH-NWDGAFQWSA-N
XLogP3.51
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 53.51
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-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076912
1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076890
1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076905
1-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(2,4,6-trimethylphenyl)urea
CID 129418976
5-fluoro-2-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 42960760
1-(2,4-difluorophenyl)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]urea
CID 27235394
1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8654321
N-(2,4-difluorophenyl)-2-(2,6-dimethylpiperidin-1-yl)acetamide
CID 22197954
N-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]pyridine-4-carboxamide
CID 98719912
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
CID 133154635
N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
CID 17099714
N-(2,4-difluorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19654784

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea (CID 98682579) is 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea is C[C@H](CNC(=S)Nc1ccc(F)cc1F)N1CCCC[C@@H]1C.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea?
The InChIKey is SBQVETZUMQYRSH-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23F2N3S/c1-11-5-3-4-8-21(11)12(2)10-19-16(22)20-15-7-6-13(17)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H2,19,20,22)/t11-,12+/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea?
1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea has a molecular weight of 327.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 98682579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).