1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

C22H29N3S — CID 100714839

IUPAC1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)N[C@@H](C)c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C22H29N3S/c1-16-13-17(2)15-20(14-16)24-22(26)23-18(3)19-7-9-21(10-8-19)25-11-5-4-6-12-25/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H2,23,24,26)/t18-/m0/s1
InChIKeyXLNKFSKANBSDSE-SFHVURJKSA-N
MW367.56 g/mol
LogP5.34
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100714839) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
PubChem CID100714839
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)N[C@@H](C)c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C22H29N3S/c1-16-13-17(2)15-20(14-16)24-22(26)23-18(3)19-7-9-21(10-8-19)25-11-5-4-6-12-25/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H2,23,24,26)/t18-/m0/s1
InChIKeyXLNKFSKANBSDSE-SFHVURJKSA-N
XLogP5.34
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.34
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-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-(2,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714819
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724977
1-(2,5-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724997
1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715468
1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154958
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(4-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100716083
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (CID 100714839) is 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is Cc1cc(C)cc(NC(=S)N[C@@H](C)c2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is XLNKFSKANBSDSE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3S/c1-16-13-17(2)15-20(14-16)24-22(26)23-18(3)19-7-9-21(10-8-19)25-11-5-4-6-12-25/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H2,23,24,26)/t18-/m0/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 367.56 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100714839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).