bis(2,4-dimethylphenyl)carbamodithioic acid

C17H19NS2 — CID 87178961

IUPACbis(2,4-dimethylphenyl)carbamodithioic acid
SMILESCc1ccc(N(C(=S)S)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H19NS2/c1-11-5-7-15(13(3)9-11)18(17(19)20)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3,(H,19,20)
InChIKeyJEIXPCBMWVOKJW-UHFFFAOYSA-N
MW301.48 g/mol
LogP5.27
Rot. Bonds2

About bis(2,4-dimethylphenyl)carbamodithioic acid

bis(2,4-dimethylphenyl)carbamodithioic acid (PubChem CID 87178961) has the molecular formula C17H19NS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is bis(2,4-dimethylphenyl)carbamodithioic acid.

Molecular Properties

Compound Namebis(2,4-dimethylphenyl)carbamodithioic acid
PubChem CID87178961
Molecular FormulaC17H19NS2
Molecular Weight301.48 g/mol
Exact Mass301.10
IUPAC Namebis(2,4-dimethylphenyl)carbamodithioic acid
SMILESCc1ccc(N(C(=S)S)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H19NS2/c1-11-5-7-15(13(3)9-11)18(17(19)20)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3,(H,19,20)
InChIKeyJEIXPCBMWVOKJW-UHFFFAOYSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylphenyl)carbamodithioic acid?
The IUPAC name of bis(2,4-dimethylphenyl)carbamodithioic acid (CID 87178961) is bis(2,4-dimethylphenyl)carbamodithioic acid.
What is the SMILES notation for bis(2,4-dimethylphenyl)carbamodithioic acid?
The canonical SMILES for bis(2,4-dimethylphenyl)carbamodithioic acid is Cc1ccc(N(C(=S)S)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4-dimethylphenyl)carbamodithioic acid?
The InChIKey is JEIXPCBMWVOKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS2/c1-11-5-7-15(13(3)9-11)18(17(19)20)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3,(H,19,20).
What are the key properties of bis(2,4-dimethylphenyl)carbamodithioic acid?
bis(2,4-dimethylphenyl)carbamodithioic acid has a molecular weight of 301.48 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylphenyl)carbamodithioic acid is sourced from PubChem (CID 87178961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).