1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea

C24H33N3O3S — CID 100571463

IUPAC1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
SMILESCOc1cc(CN2CCC(NC(=S)Nc3cc(C)cc(C)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H33N3O3S/c1-16-10-17(2)12-20(11-16)26-24(31)25-19-6-8-27(9-7-19)15-18-13-21(28-3)23(30-5)22(14-18)29-4/h10-14,19H,6-9,15H2,1-5H3,(H2,25,26,31)
InChIKeyMPCHZMUKXBHJAX-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.28
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea

1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea (PubChem CID 100571463) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
PubChem CID100571463
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
SMILESCOc1cc(CN2CCC(NC(=S)Nc3cc(C)cc(C)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H33N3O3S/c1-16-10-17(2)12-20(11-16)26-24(31)25-19-6-8-27(9-7-19)15-18-13-21(28-3)23(30-5)22(14-18)29-4/h10-14,19H,6-9,15H2,1-5H3,(H2,25,26,31)
InChIKeyMPCHZMUKXBHJAX-UHFFFAOYSA-N
XLogP4.28
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 100571739
1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
CID 100571710
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 12821281
1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1294943
1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea
CID 78747539
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 13471447
1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
CID 17264882
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19983175
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
4-[(4-methylphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113107087

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea (CID 100571463) is 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea is COc1cc(CN2CCC(NC(=S)Nc3cc(C)cc(C)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea?
The InChIKey is MPCHZMUKXBHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-16-10-17(2)12-20(11-16)26-24(31)25-19-6-8-27(9-7-19)15-18-13-21(28-3)23(30-5)22(14-18)29-4/h10-14,19H,6-9,15H2,1-5H3,(H2,25,26,31).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea?
1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea has a molecular weight of 443.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea is sourced from PubChem (CID 100571463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).