1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea

C22H29N3OS — CID 8683575

IUPAC1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2)N2CCCCC2)cc1
InChIInChI=1S/C22H29N3OS/c1-17-7-6-8-19(15-17)24-22(27)23-16-21(25-13-4-3-5-14-25)18-9-11-20(26-2)12-10-18/h6-12,15,21H,3-5,13-14,16H2,1-2H3,(H2,23,24,27)/t21-/m1/s1
InChIKeySFQTZISLGWZAJA-OAQYLSRUSA-N
MW383.56 g/mol
LogP4.52
Rot. Bonds6

About 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea

1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea (PubChem CID 8683575) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
PubChem CID8683575
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2)N2CCCCC2)cc1
InChIInChI=1S/C22H29N3OS/c1-17-7-6-8-19(15-17)24-22(27)23-16-21(25-13-4-3-5-14-25)18-9-11-20(26-2)12-10-18/h6-12,15,21H,3-5,13-14,16H2,1-2H3,(H2,23,24,27)/t21-/m1/s1
InChIKeySFQTZISLGWZAJA-OAQYLSRUSA-N
XLogP4.52
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylphenyl)urea
CID 16803373
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 41093039
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
3-(carbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 78815862
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55648199
1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 24501862
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
CID 7945140
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzamide
CID 25486072
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-(4-chlorophenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788342
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea (CID 8683575) is 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea is COc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2)N2CCCCC2)cc1.
What is the InChIKey of 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is SFQTZISLGWZAJA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-17-7-6-8-19(15-17)24-22(27)23-16-21(25-13-4-3-5-14-25)18-9-11-20(26-2)12-10-18/h6-12,15,21H,3-5,13-14,16H2,1-2H3,(H2,23,24,27)/t21-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea?
1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 383.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8683575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).