(2-isothiocyanato-4-methylphenyl)-phenylmethanone

C15H11NOS — CID 18975079

IUPAC(2-isothiocyanato-4-methylphenyl)-phenylmethanone
SMILESCc1ccc(C(=O)c2ccccc2)c(N=C=S)c1
InChIInChI=1S/C15H11NOS/c1-11-7-8-13(14(9-11)16-10-18)15(17)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyICYMDRRZNNSXRY-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.96
Rot. Bonds3

About (2-isothiocyanato-4-methylphenyl)-phenylmethanone

(2-isothiocyanato-4-methylphenyl)-phenylmethanone (PubChem CID 18975079) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is (2-isothiocyanato-4-methylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2-isothiocyanato-4-methylphenyl)-phenylmethanone
PubChem CID18975079
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name(2-isothiocyanato-4-methylphenyl)-phenylmethanone
SMILESCc1ccc(C(=O)c2ccccc2)c(N=C=S)c1
InChIInChI=1S/C15H11NOS/c1-11-7-8-13(14(9-11)16-10-18)15(17)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyICYMDRRZNNSXRY-UHFFFAOYSA-N
XLogP3.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone
CID 174433842
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
(2-iodo-4-methylphenyl)-phenylmethanone
CID 170986222
2-benzoyl-5-methylbenzamide
CID 69123799
[4-methyl-2-(2-nitroethylideneamino)phenyl]-phenylmethanone
CID 54260481
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
(2-tert-butyl-5-methylphenyl)-phenylmethanone
CID 58452150

Frequently Asked Questions

What is the IUPAC name of (2-isothiocyanato-4-methylphenyl)-phenylmethanone?
The IUPAC name of (2-isothiocyanato-4-methylphenyl)-phenylmethanone (CID 18975079) is (2-isothiocyanato-4-methylphenyl)-phenylmethanone.
What is the SMILES notation for (2-isothiocyanato-4-methylphenyl)-phenylmethanone?
The canonical SMILES for (2-isothiocyanato-4-methylphenyl)-phenylmethanone is Cc1ccc(C(=O)c2ccccc2)c(N=C=S)c1.
What is the InChIKey of (2-isothiocyanato-4-methylphenyl)-phenylmethanone?
The InChIKey is ICYMDRRZNNSXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS/c1-11-7-8-13(14(9-11)16-10-18)15(17)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of (2-isothiocyanato-4-methylphenyl)-phenylmethanone?
(2-isothiocyanato-4-methylphenyl)-phenylmethanone has a molecular weight of 253.33 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isothiocyanato-4-methylphenyl)-phenylmethanone is sourced from PubChem (CID 18975079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).