(4-methylphenyl) N-phenylcarbamodithioate

C14H13NS2 — CID 4657354

IUPAC(4-methylphenyl) N-phenylcarbamodithioate
SMILESCc1ccc(SC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H13NS2/c1-11-7-9-13(10-8-11)17-14(16)15-12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)
InChIKeyTUVQKITVFXKNBO-UHFFFAOYSA-N
MW259.40 g/mol
LogP4.48
Rot. Bonds2

About (4-methylphenyl) N-phenylcarbamodithioate

(4-methylphenyl) N-phenylcarbamodithioate (PubChem CID 4657354) has the molecular formula C14H13NS2 and a molecular weight of 259.40 g/mol. Its IUPAC name is (4-methylphenyl) N-phenylcarbamodithioate.

Molecular Properties

Compound Name(4-methylphenyl) N-phenylcarbamodithioate
PubChem CID4657354
Molecular FormulaC14H13NS2
Molecular Weight259.40 g/mol
Exact Mass259.05
IUPAC Name(4-methylphenyl) N-phenylcarbamodithioate
SMILESCc1ccc(SC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H13NS2/c1-11-7-9-13(10-8-11)17-14(16)15-12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)
InChIKeyTUVQKITVFXKNBO-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-phenylcarbamodithioate?
The IUPAC name of (4-methylphenyl) N-phenylcarbamodithioate (CID 4657354) is (4-methylphenyl) N-phenylcarbamodithioate.
What is the SMILES notation for (4-methylphenyl) N-phenylcarbamodithioate?
The canonical SMILES for (4-methylphenyl) N-phenylcarbamodithioate is Cc1ccc(SC(=S)Nc2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) N-phenylcarbamodithioate?
The InChIKey is TUVQKITVFXKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS2/c1-11-7-9-13(10-8-11)17-14(16)15-12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16).
What are the key properties of (4-methylphenyl) N-phenylcarbamodithioate?
(4-methylphenyl) N-phenylcarbamodithioate has a molecular weight of 259.40 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-phenylcarbamodithioate is sourced from PubChem (CID 4657354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).