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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Related Compounds

N5-methyl-4-propyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbothioamide
CID 2739368
2-phenyl-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine
CID 20115426
1-Cyclohexyl-3-[1-[4-(phenylmethyl)-1-piperazinyl]-1-thiophen-2-ylpropan-2-yl]urea
CID 9550850
1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 44532729
1-(2-Phenylethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800601
1-(1-(4-Methylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)-3-phenethylthiourea
CID 12005974
(3S)-1-N-[4-[5-(4-aminobutyl)thiophen-2-yl]butyl]-1-N-benzyl-4-phenylbutane-1,3-diamine
CID 16126189
1-Cyclohexyl-3-(1-(4-ethylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)thiourea
CID 16195017
1-Allyl-4-[phenyl-(4-thiophen-2-yl-phenyl)-methyl]-piperazine
CID 44275523
N-(2-phenylethyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
CID 166630597
N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 166634323
2-[4-(methylsulfanyl)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine
CID 43131510

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).