[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate

C16H14ClN3S — CID 170228191

IUPAC[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(Cc1cc(Cl)ccc1C#N)c1ccccc1
InChIInChI=1S/C16H14ClN3S/c17-14-7-6-12(10-18)13(8-14)9-15(21-16(19)20)11-4-2-1-3-5-11/h1-8,15H,9H2,(H3,19,20)
InChIKeyORWJWBKBNSYDSP-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.12
Rot. Bonds4

About [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate

[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate (PubChem CID 170228191) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate
PubChem CID170228191
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(Cc1cc(Cl)ccc1C#N)c1ccccc1
InChIInChI=1S/C16H14ClN3S/c17-14-7-6-12(10-18)13(8-14)9-15(21-16(19)20)11-4-2-1-3-5-11/h1-8,15H,9H2,(H3,19,20)
InChIKeyORWJWBKBNSYDSP-UHFFFAOYSA-N
XLogP4.12
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate?
The IUPAC name of [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate (CID 170228191) is [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate.
What is the SMILES notation for [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate?
The canonical SMILES for [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate is [H]/N=C(\N)SC(Cc1cc(Cl)ccc1C#N)c1ccccc1.
What is the InChIKey of [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate?
The InChIKey is ORWJWBKBNSYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-14-7-6-12(10-18)13(8-14)9-15(21-16(19)20)11-4-2-1-3-5-11/h1-8,15H,9H2,(H3,19,20).
What are the key properties of [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate?
[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate has a molecular weight of 315.83 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate is sourced from PubChem (CID 170228191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).