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

C24H33N3OS — CID 133154865

IUPAC1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC1CCN(c2ccc(C(C)NC(=S)Nc3cccc(OC(C)C)c3)cc2)CC1
InChIInChI=1S/C24H33N3OS/c1-17(2)28-23-7-5-6-21(16-23)26-24(29)25-19(4)20-8-10-22(11-9-20)27-14-12-18(3)13-15-27/h5-11,16-19H,12-15H2,1-4H3,(H2,25,26,29)
InChIKeyRBRUGTRIJKQQJH-UHFFFAOYSA-N
MW411.62 g/mol
LogP5.76
Rot. Bonds6

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

1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea (PubChem CID 133154865) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
PubChem CID133154865
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC Name1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC1CCN(c2ccc(C(C)NC(=S)Nc3cccc(OC(C)C)c3)cc2)CC1
InChIInChI=1S/C24H33N3OS/c1-17(2)28-23-7-5-6-21(16-23)26-24(29)25-19(4)20-8-10-22(11-9-20)27-14-12-18(3)13-15-27/h5-11,16-19H,12-15H2,1-4H3,(H2,25,26,29)
InChIKeyRBRUGTRIJKQQJH-UHFFFAOYSA-N
XLogP5.76
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726002
1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133231041
1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712231
1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea
CID 100713266
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712949
methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
CID 100712689
1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133155007
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712186
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100764293
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712112

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea (CID 133154865) is 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea is CC1CCN(c2ccc(C(C)NC(=S)Nc3cccc(OC(C)C)c3)cc2)CC1.
What is the InChIKey of 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The InChIKey is RBRUGTRIJKQQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c1-17(2)28-23-7-5-6-21(16-23)26-24(29)25-19(4)20-8-10-22(11-9-20)27-14-12-18(3)13-15-27/h5-11,16-19H,12-15H2,1-4H3,(H2,25,26,29).
What are the key properties of 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea has a molecular weight of 411.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 133154865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).