N-naphthalen-1-yl-2-phenylsulfanylethanethioamide

C18H15NS2 — CID 3246501

IUPACN-naphthalen-1-yl-2-phenylsulfanylethanethioamide
SMILESS=C(CSc1ccccc1)Nc1cccc2ccccc12
InChIInChI=1S/C18H15NS2/c20-18(13-21-15-9-2-1-3-10-15)19-17-12-6-8-14-7-4-5-11-16(14)17/h1-12H,13H2,(H,19,20)
InChIKeyMIVUWDBSUAOVIB-UHFFFAOYSA-N
MW309.46 g/mol
LogP5.37
Rot. Bonds4

About N-naphthalen-1-yl-2-phenylsulfanylethanethioamide

N-naphthalen-1-yl-2-phenylsulfanylethanethioamide (PubChem CID 3246501) has the molecular formula C18H15NS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-phenylsulfanylethanethioamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-phenylsulfanylethanethioamide
PubChem CID3246501
Molecular FormulaC18H15NS2
Molecular Weight309.46 g/mol
Exact Mass309.06
IUPAC NameN-naphthalen-1-yl-2-phenylsulfanylethanethioamide
SMILESS=C(CSc1ccccc1)Nc1cccc2ccccc12
InChIInChI=1S/C18H15NS2/c20-18(13-21-15-9-2-1-3-10-15)19-17-12-6-8-14-7-4-5-11-16(14)17/h1-12H,13H2,(H,19,20)
InChIKeyMIVUWDBSUAOVIB-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 55.37
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 N-naphthalen-1-yl-2-phenylsulfanylethanethioamide?
The IUPAC name of N-naphthalen-1-yl-2-phenylsulfanylethanethioamide (CID 3246501) is N-naphthalen-1-yl-2-phenylsulfanylethanethioamide.
What is the SMILES notation for N-naphthalen-1-yl-2-phenylsulfanylethanethioamide?
The canonical SMILES for N-naphthalen-1-yl-2-phenylsulfanylethanethioamide is S=C(CSc1ccccc1)Nc1cccc2ccccc12.
What is the InChIKey of N-naphthalen-1-yl-2-phenylsulfanylethanethioamide?
The InChIKey is MIVUWDBSUAOVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NS2/c20-18(13-21-15-9-2-1-3-10-15)19-17-12-6-8-14-7-4-5-11-16(14)17/h1-12H,13H2,(H,19,20).
What are the key properties of N-naphthalen-1-yl-2-phenylsulfanylethanethioamide?
N-naphthalen-1-yl-2-phenylsulfanylethanethioamide has a molecular weight of 309.46 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-phenylsulfanylethanethioamide is sourced from PubChem (CID 3246501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).