1,3-bis(4-butylphenyl)thiourea

C21H28N2S — CID 2716723

IUPAC1,3-bis(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C21H28N2S/c1-3-5-7-17-9-13-19(14-10-17)22-21(24)23-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H2,22,23,24)
InChIKeyYWLKYPUCVSNTPX-UHFFFAOYSA-N
MW340.54 g/mol
LogP6.18
Rot. Bonds8

About 1,3-bis(4-butylphenyl)thiourea

1,3-bis(4-butylphenyl)thiourea (PubChem CID 2716723) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is 1,3-bis(4-butylphenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(4-butylphenyl)thiourea
PubChem CID2716723
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name1,3-bis(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C21H28N2S/c1-3-5-7-17-9-13-19(14-10-17)22-21(24)23-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H2,22,23,24)
InChIKeyYWLKYPUCVSNTPX-UHFFFAOYSA-N
XLogP6.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-bis(4-butylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-butylphenyl)thiourea?
The IUPAC name of 1,3-bis(4-butylphenyl)thiourea (CID 2716723) is 1,3-bis(4-butylphenyl)thiourea.
What is the SMILES notation for 1,3-bis(4-butylphenyl)thiourea?
The canonical SMILES for 1,3-bis(4-butylphenyl)thiourea is CCCCc1ccc(NC(=S)Nc2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-butylphenyl)thiourea?
The InChIKey is YWLKYPUCVSNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S/c1-3-5-7-17-9-13-19(14-10-17)22-21(24)23-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H2,22,23,24).
What are the key properties of 1,3-bis(4-butylphenyl)thiourea?
1,3-bis(4-butylphenyl)thiourea has a molecular weight of 340.54 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-butylphenyl)thiourea is sourced from PubChem (CID 2716723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).