1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea

C27H34N4S2 — CID 12005953

IUPAC1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea
SMILESCC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4S2/c1-22(29-27(32)28-15-14-23-9-4-2-5-10-23)26(25-13-8-20-33-25)31-18-16-30(17-19-31)21-24-11-6-3-7-12-24/h2-13,20,22,26H,14-19,21H2,1H3,(H2,28,29,32)
InChIKeyANWUINNDMYCNDD-UHFFFAOYSA-N
MW478.73 g/mol
LogP4.70
Rot. Bonds9

About 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea

1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea (PubChem CID 12005953) has the molecular formula C27H34N4S2 and a molecular weight of 478.73 g/mol. Its IUPAC name is 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea
PubChem CID12005953
Molecular FormulaC27H34N4S2
Molecular Weight478.73 g/mol
Exact Mass478.22
IUPAC Name1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea
SMILESCC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4S2/c1-22(29-27(32)28-15-14-23-9-4-2-5-10-23)26(25-13-8-20-33-25)31-18-16-30(17-19-31)21-24-11-6-3-7-12-24/h2-13,20,22,26H,14-19,21H2,1H3,(H2,28,29,32)
InChIKeyANWUINNDMYCNDD-UHFFFAOYSA-N
XLogP4.70
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea (CID 12005953) is 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea is CC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is ANWUINNDMYCNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4S2/c1-22(29-27(32)28-15-14-23-9-4-2-5-10-23)26(25-13-8-20-33-25)31-18-16-30(17-19-31)21-24-11-6-3-7-12-24/h2-13,20,22,26H,14-19,21H2,1H3,(H2,28,29,32).
What are the key properties of 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea?
1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 478.73 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 12005953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).