1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C22H26F3N3S — CID 100716581

IUPAC1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C22H26F3N3S/c1-15-5-4-12-28(14-15)20-10-8-17(9-11-20)16(2)26-21(29)27-19-7-3-6-18(13-19)22(23,24)25/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H2,26,27,29)/t15-,16-/m1/s1
InChIKeyFXZKYCKXLHQPQO-HZPDHXFCSA-N
MW421.53 g/mol
LogP5.99
Rot. Bonds4

About 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 100716581) has the molecular formula C22H26F3N3S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID100716581
Molecular FormulaC22H26F3N3S
Molecular Weight421.53 g/mol
Exact Mass421.18
IUPAC Name1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C22H26F3N3S/c1-15-5-4-12-28(14-15)20-10-8-17(9-11-20)16(2)26-21(29)27-19-7-3-6-18(13-19)22(23,24)25/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H2,26,27,29)/t15-,16-/m1/s1
InChIKeyFXZKYCKXLHQPQO-HZPDHXFCSA-N
XLogP5.99
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.99
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-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100715096
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100717504
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716782
1-(4-bromo-3-chlorophenyl)-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155060
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048165
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100717482

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 100716581) is 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is FXZKYCKXLHQPQO-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26F3N3S/c1-15-5-4-12-28(14-15)20-10-8-17(9-11-20)16(2)26-21(29)27-19-7-3-6-18(13-19)22(23,24)25/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H2,26,27,29)/t15-,16-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 421.53 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100716581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).