[3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone

C30H26OS — CID 150395112

IUPAC[3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone
SMILESCCCCc1ccc(C(=S)c2cccc(C(=O)c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C30H26OS/c1-2-3-11-22-18-20-25(21-19-22)30(32)27-17-10-16-26(28(27)23-12-6-4-7-13-23)29(31)24-14-8-5-9-15-24/h4-10,12-21H,2-3,11H2,1H3
InChIKeyHCNYRZDGBWEFLN-UHFFFAOYSA-N
MW434.60 g/mol
LogP7.69
Rot. Bonds8

About [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone

[3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone (PubChem CID 150395112) has the molecular formula C30H26OS and a molecular weight of 434.60 g/mol. Its IUPAC name is [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone
PubChem CID150395112
Molecular FormulaC30H26OS
Molecular Weight434.60 g/mol
Exact Mass434.17
IUPAC Name[3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone
SMILESCCCCc1ccc(C(=S)c2cccc(C(=O)c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C30H26OS/c1-2-3-11-22-18-20-25(21-19-22)30(32)27-17-10-16-26(28(27)23-12-6-4-7-13-23)29(31)24-14-8-5-9-15-24/h4-10,12-21H,2-3,11H2,1H3
InChIKeyHCNYRZDGBWEFLN-UHFFFAOYSA-N
XLogP7.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
3-(4-butylphenyl)benzoic acid
CID 2757303
(4-butylphenyl)-(2,6-dichlorophenyl)methanone
CID 43160097
(2-iodo-3-methylphenyl)-(4-propylphenyl)methanone
CID 114029910
butylbenzene;carbonic acid
CID 158278492
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679
(2-bromofuran-3-yl)-(4-butylphenyl)methanone
CID 106851240
(2-hexylphenyl)-(4-phenylphenyl)methanone
CID 151469512
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246

Frequently Asked Questions

What is the IUPAC name of [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone?
The IUPAC name of [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone (CID 150395112) is [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone.
What is the SMILES notation for [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone?
The canonical SMILES for [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone is CCCCc1ccc(C(=S)c2cccc(C(=O)c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone?
The InChIKey is HCNYRZDGBWEFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26OS/c1-2-3-11-22-18-20-25(21-19-22)30(32)27-17-10-16-26(28(27)23-12-6-4-7-13-23)29(31)24-14-8-5-9-15-24/h4-10,12-21H,2-3,11H2,1H3.
What are the key properties of [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone?
[3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone has a molecular weight of 434.60 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butylbenzenecarbothioyl)-2-phenylphenyl]-phenylmethanone is sourced from PubChem (CID 150395112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).