1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea

C24H33N3S — CID 100716350

IUPAC1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C24H33N3S/c1-17(2)20-7-11-22(12-8-20)26-24(28)25-19(4)21-9-13-23(14-10-21)27-15-5-6-18(3)16-27/h7-14,17-19H,5-6,15-16H2,1-4H3,(H2,25,26,28)/t18-,19-/m1/s1
InChIKeyGGIWDCBZDJMZSN-RTBURBONSA-N
MW395.62 g/mol
LogP6.09
Rot. Bonds5

About 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea

1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100716350) has the molecular formula C24H33N3S and a molecular weight of 395.62 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100716350
Molecular FormulaC24H33N3S
Molecular Weight395.62 g/mol
Exact Mass395.24
IUPAC Name1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C24H33N3S/c1-17(2)20-7-11-22(12-8-20)26-24(28)25-19(4)21-9-13-23(14-10-21)27-15-5-6-18(3)16-27/h7-14,17-19H,5-6,15-16H2,1-4H3,(H2,25,26,28)/t18-,19-/m1/s1
InChIKeyGGIWDCBZDJMZSN-RTBURBONSA-N
XLogP6.09
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.62
LogP ≤ 56.09
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-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048165
1-(4-bromo-3-chlorophenyl)-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155060
1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155047
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716782
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100716836
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100716581
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047824

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea (CID 100716350) is 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is GGIWDCBZDJMZSN-RTBURBONSA-N. The full InChI is InChI=1S/C24H33N3S/c1-17(2)20-7-11-22(12-8-20)26-24(28)25-19(4)21-9-13-23(14-10-21)27-15-5-6-18(3)16-27/h7-14,17-19H,5-6,15-16H2,1-4H3,(H2,25,26,28)/t18-,19-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 395.62 g/mol, XLogP of 6.09, 5 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-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100716350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).