1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea

C25H35N3O3S — CID 100571710

IUPAC1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
SMILESCOc1cc(CN2CCC(NC(=S)Nc3ccc(C(C)C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H35N3O3S/c1-17(2)19-6-8-20(9-7-19)26-25(32)27-21-10-12-28(13-11-21)16-18-14-22(29-3)24(31-5)23(15-18)30-4/h6-9,14-15,17,21H,10-13,16H2,1-5H3,(H2,26,27,32)
InChIKeySTVMWMVQZQDRKX-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.79
Rot. Bonds8

About 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea

1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea (PubChem CID 100571710) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
PubChem CID100571710
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
SMILESCOc1cc(CN2CCC(NC(=S)Nc3ccc(C(C)C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H35N3O3S/c1-17(2)19-6-8-20(9-7-19)26-25(32)27-21-10-12-28(13-11-21)16-18-14-22(29-3)24(31-5)23(15-18)30-4/h6-9,14-15,17,21H,10-13,16H2,1-5H3,(H2,26,27,32)
InChIKeySTVMWMVQZQDRKX-UHFFFAOYSA-N
XLogP4.79
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea (CID 100571710) is 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea is COc1cc(CN2CCC(NC(=S)Nc3ccc(C(C)C)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea?
The InChIKey is STVMWMVQZQDRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-17(2)19-6-8-20(9-7-19)26-25(32)27-21-10-12-28(13-11-21)16-18-14-22(29-3)24(31-5)23(15-18)30-4/h6-9,14-15,17,21H,10-13,16H2,1-5H3,(H2,26,27,32).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea?
1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea has a molecular weight of 457.64 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea is sourced from PubChem (CID 100571710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).