2,2-diphenylethanethioamide

C14H13NS — CID 2734828

IUPAC2,2-diphenylethanethioamide
SMILESNC(=S)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NS/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,15,16)
InChIKeyQMAWTTMRRXVHNI-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.10
Rot. Bonds3

About 2,2-diphenylethanethioamide

2,2-diphenylethanethioamide (PubChem CID 2734828) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2,2-diphenylethanethioamide.

Molecular Properties

Compound Name2,2-diphenylethanethioamide
PubChem CID2734828
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Name2,2-diphenylethanethioamide
SMILESNC(=S)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NS/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,15,16)
InChIKeyQMAWTTMRRXVHNI-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenylethanethioamide?
The IUPAC name of 2,2-diphenylethanethioamide (CID 2734828) is 2,2-diphenylethanethioamide.
What is the SMILES notation for 2,2-diphenylethanethioamide?
The canonical SMILES for 2,2-diphenylethanethioamide is NC(=S)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-diphenylethanethioamide?
The InChIKey is QMAWTTMRRXVHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,15,16).
What are the key properties of 2,2-diphenylethanethioamide?
2,2-diphenylethanethioamide has a molecular weight of 227.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenylethanethioamide is sourced from PubChem (CID 2734828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).