[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone

C21H16OS — CID 151070047

IUPAC[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
SMILESCc1ccc(C(=S)c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H16OS/c1-15-7-9-18(10-8-15)21(23)19-13-11-17(12-14-19)20(22)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyMHYGRPDYYTVINK-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.99
Rot. Bonds4

About [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone

[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone (PubChem CID 151070047) has the molecular formula C21H16OS and a molecular weight of 316.43 g/mol. Its IUPAC name is [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
PubChem CID151070047
Molecular FormulaC21H16OS
Molecular Weight316.43 g/mol
Exact Mass316.09
IUPAC Name[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
SMILESCc1ccc(C(=S)c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H16OS/c1-15-7-9-18(10-8-15)21(23)19-13-11-17(12-14-19)20(22)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyMHYGRPDYYTVINK-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.99
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'}

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Related Compounds

diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
diphenylmethanone;ethane;toluene
CID 157406780
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048
benzoic acid;4-methylbenzoic acid
CID 71272637
2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
CID 174815281
boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone
CID 175517764
(4-methylphenyl)-[4-[2-(4-methylphenyl)phenyl]phenyl]methanone
CID 175461017
phenyl-[4-(trideuteriomethyl)phenyl]methanone
CID 71750207
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone?
The IUPAC name of [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone (CID 151070047) is [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone?
The canonical SMILES for [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone is Cc1ccc(C(=S)c2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone?
The InChIKey is MHYGRPDYYTVINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16OS/c1-15-7-9-18(10-8-15)21(23)19-13-11-17(12-14-19)20(22)16-5-3-2-4-6-16/h2-14H,1H3.
What are the key properties of [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone?
[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone has a molecular weight of 316.43 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone is sourced from PubChem (CID 151070047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).