(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone

C15H10ClNOS — CID 157149830

IUPAC(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone
SMILESCc1cc(C(=O)c2ccc(N=C=S)cc2)ccc1Cl
InChIInChI=1S/C15H10ClNOS/c1-10-8-12(4-7-14(10)16)15(18)11-2-5-13(6-3-11)17-9-19/h2-8H,1H3
InChIKeyISWLRSUJZKBODX-UHFFFAOYSA-N
MW287.77 g/mol
LogP4.61
Rot. Bonds3

About (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone

(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone (PubChem CID 157149830) has the molecular formula C15H10ClNOS and a molecular weight of 287.77 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone
PubChem CID157149830
Molecular FormulaC15H10ClNOS
Molecular Weight287.77 g/mol
Exact Mass287.02
IUPAC Name(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone
SMILESCc1cc(C(=O)c2ccc(N=C=S)cc2)ccc1Cl
InChIInChI=1S/C15H10ClNOS/c1-10-8-12(4-7-14(10)16)15(18)11-2-5-13(6-3-11)17-9-19/h2-8H,1H3
InChIKeyISWLRSUJZKBODX-UHFFFAOYSA-N
XLogP4.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 54.61
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-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
(4-chloro-3-methylphenyl)-(4-iodophenyl)methanone
CID 24723124
(4-chloro-3-methylphenyl)-(3-methylphenyl)methanone
CID 112694024
4-isothiocyanatobenzoyl chloride
CID 637654
(4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone
CID 169355800
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
1-chloro-4-isocyanato-2-methylbenzene
CID 11400996
1-(4-chloro-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 58252483
(4-chloro-3-methylphenyl)-(furan-2-yl)methanone
CID 91636318
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
(4-chloro-3-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648656

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone (CID 157149830) is (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone is Cc1cc(C(=O)c2ccc(N=C=S)cc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone?
The InChIKey is ISWLRSUJZKBODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNOS/c1-10-8-12(4-7-14(10)16)15(18)11-2-5-13(6-3-11)17-9-19/h2-8H,1H3.
What are the key properties of (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone?
(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone has a molecular weight of 287.77 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone is sourced from PubChem (CID 157149830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).