(2,4-dichloro-3-methylphenyl)-phenylmethanethione

C14H10Cl2S — CID 156633225

IUPAC(2,4-dichloro-3-methylphenyl)-phenylmethanethione
SMILESCc1c(Cl)ccc(C(=S)c2ccccc2)c1Cl
InChIInChI=1S/C14H10Cl2S/c1-9-12(15)8-7-11(13(9)16)14(17)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyZUGXHONVCJLLDP-UHFFFAOYSA-N
MW281.21 g/mol
LogP5.07
Rot. Bonds2

About (2,4-dichloro-3-methylphenyl)-phenylmethanethione

(2,4-dichloro-3-methylphenyl)-phenylmethanethione (PubChem CID 156633225) has the molecular formula C14H10Cl2S and a molecular weight of 281.21 g/mol. Its IUPAC name is (2,4-dichloro-3-methylphenyl)-phenylmethanethione.

Molecular Properties

Compound Name(2,4-dichloro-3-methylphenyl)-phenylmethanethione
PubChem CID156633225
Molecular FormulaC14H10Cl2S
Molecular Weight281.21 g/mol
Exact Mass279.99
IUPAC Name(2,4-dichloro-3-methylphenyl)-phenylmethanethione
SMILESCc1c(Cl)ccc(C(=S)c2ccccc2)c1Cl
InChIInChI=1S/C14H10Cl2S/c1-9-12(15)8-7-11(13(9)16)14(17)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyZUGXHONVCJLLDP-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.21
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3-methylphenyl)-phenylmethanethione?
The IUPAC name of (2,4-dichloro-3-methylphenyl)-phenylmethanethione (CID 156633225) is (2,4-dichloro-3-methylphenyl)-phenylmethanethione.
What is the SMILES notation for (2,4-dichloro-3-methylphenyl)-phenylmethanethione?
The canonical SMILES for (2,4-dichloro-3-methylphenyl)-phenylmethanethione is Cc1c(Cl)ccc(C(=S)c2ccccc2)c1Cl.
What is the InChIKey of (2,4-dichloro-3-methylphenyl)-phenylmethanethione?
The InChIKey is ZUGXHONVCJLLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2S/c1-9-12(15)8-7-11(13(9)16)14(17)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of (2,4-dichloro-3-methylphenyl)-phenylmethanethione?
(2,4-dichloro-3-methylphenyl)-phenylmethanethione has a molecular weight of 281.21 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-methylphenyl)-phenylmethanethione is sourced from PubChem (CID 156633225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).