1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea

C24H27N3OS2 — CID 22302692

IUPAC1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
SMILESCCCCc1ccc(N(NC(=O)CSCc2cccc3ccccc23)C(N)=S)cc1
InChIInChI=1S/C24H27N3OS2/c1-2-3-7-18-12-14-21(15-13-18)27(24(25)29)26-23(28)17-30-16-20-10-6-9-19-8-4-5-11-22(19)20/h4-6,8-15H,2-3,7,16-17H2,1H3,(H2,25,29)(H,26,28)
InChIKeyBYPARNVNKKLJEB-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.20
Rot. Bonds8

About 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea

1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea (PubChem CID 22302692) has the molecular formula C24H27N3OS2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
PubChem CID22302692
Molecular FormulaC24H27N3OS2
Molecular Weight437.63 g/mol
Exact Mass437.16
IUPAC Name1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
SMILESCCCCc1ccc(N(NC(=O)CSCc2cccc3ccccc23)C(N)=S)cc1
InChIInChI=1S/C24H27N3OS2/c1-2-3-7-18-12-14-21(15-13-18)27(24(25)29)26-23(28)17-30-16-20-10-6-9-19-8-4-5-11-22(19)20/h4-6,8-15H,2-3,7,16-17H2,1H3,(H2,25,29)(H,26,28)
InChIKeyBYPARNVNKKLJEB-UHFFFAOYSA-N
XLogP5.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea (CID 22302692) is 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea is CCCCc1ccc(N(NC(=O)CSCc2cccc3ccccc23)C(N)=S)cc1.
What is the InChIKey of 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The InChIKey is BYPARNVNKKLJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS2/c1-2-3-7-18-12-14-21(15-13-18)27(24(25)29)26-23(28)17-30-16-20-10-6-9-19-8-4-5-11-22(19)20/h4-6,8-15H,2-3,7,16-17H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea has a molecular weight of 437.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea is sourced from PubChem (CID 22302692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).