benzhydryl N'-(2-phenylethyl)carbamimidothioate

C22H22N2S — CID 8775421

IUPACbenzhydryl N'-(2-phenylethyl)carbamimidothioate
SMILESN/C(=N\CCc1ccccc1)SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2S/c23-22(24-17-16-18-10-4-1-5-11-18)25-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H2,23,24)
InChIKeyWNVKWIMWBTZOFF-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.07
Rot. Bonds6

About benzhydryl N'-(2-phenylethyl)carbamimidothioate

benzhydryl N'-(2-phenylethyl)carbamimidothioate (PubChem CID 8775421) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is benzhydryl N'-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Namebenzhydryl N'-(2-phenylethyl)carbamimidothioate
PubChem CID8775421
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Namebenzhydryl N'-(2-phenylethyl)carbamimidothioate
SMILESN/C(=N\CCc1ccccc1)SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2S/c23-22(24-17-16-18-10-4-1-5-11-18)25-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H2,23,24)
InChIKeyWNVKWIMWBTZOFF-UHFFFAOYSA-N
XLogP5.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl N'-(2-phenylethyl)carbamimidothioate?
The IUPAC name of benzhydryl N'-(2-phenylethyl)carbamimidothioate (CID 8775421) is benzhydryl N'-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for benzhydryl N'-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for benzhydryl N'-(2-phenylethyl)carbamimidothioate is N/C(=N\CCc1ccccc1)SC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl N'-(2-phenylethyl)carbamimidothioate?
The InChIKey is WNVKWIMWBTZOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c23-22(24-17-16-18-10-4-1-5-11-18)25-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H2,23,24).
What are the key properties of benzhydryl N'-(2-phenylethyl)carbamimidothioate?
benzhydryl N'-(2-phenylethyl)carbamimidothioate has a molecular weight of 346.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl N'-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 8775421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).