1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

C20H23F2N3S — CID 100715491

IUPAC1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H23F2N3S/c1-14(23-20(26)24-19-17(21)6-5-7-18(19)22)15-8-10-16(11-9-15)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H2,23,24,26)/t14-/m0/s1
InChIKeySEPSBIFTEAPYPF-AWEZNQCLSA-N
MW375.49 g/mol
LogP5.00
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100715491) has the molecular formula C20H23F2N3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
PubChem CID100715491
Molecular FormulaC20H23F2N3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H23F2N3S/c1-14(23-20(26)24-19-17(21)6-5-7-18(19)22)15-8-10-16(11-9-15)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H2,23,24,26)/t14-/m0/s1
InChIKeySEPSBIFTEAPYPF-AWEZNQCLSA-N
XLogP5.00
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(6-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100716061
1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154958
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100715096
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (CID 100715491) is 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is C[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is SEPSBIFTEAPYPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23F2N3S/c1-14(23-20(26)24-19-17(21)6-5-7-18(19)22)15-8-10-16(11-9-15)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H2,23,24,26)/t14-/m0/s1.
What are the key properties of 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 375.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100715491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).