1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea

C26H26N2S — CID 53320206

IUPAC1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C26H26N2S/c1-21(2)27-26(29)28(19-24-12-7-4-8-13-24)20-25-15-9-14-23(18-25)17-16-22-10-5-3-6-11-22/h3-15,18,21H,19-20H2,1-2H3,(H,27,29)
InChIKeyZRRPWFGCNTYIRS-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.37
Rot. Bonds5

About 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea

1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea (PubChem CID 53320206) has the molecular formula C26H26N2S and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea
PubChem CID53320206
Molecular FormulaC26H26N2S
Molecular Weight398.58 g/mol
Exact Mass398.18
IUPAC Name1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C26H26N2S/c1-21(2)27-26(29)28(19-24-12-7-4-8-13-24)20-25-15-9-14-23(18-25)17-16-22-10-5-3-6-11-22/h3-15,18,21H,19-20H2,1-2H3,(H,27,29)
InChIKeyZRRPWFGCNTYIRS-UHFFFAOYSA-N
XLogP5.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea (CID 53320206) is 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea?
The InChIKey is ZRRPWFGCNTYIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2S/c1-21(2)27-26(29)28(19-24-12-7-4-8-13-24)20-25-15-9-14-23(18-25)17-16-22-10-5-3-6-11-22/h3-15,18,21H,19-20H2,1-2H3,(H,27,29).
What are the key properties of 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea?
1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea has a molecular weight of 398.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 53320206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).