2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide

C16H15NS2 — CID 154460605

IUPAC2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide
SMILESC=C(Sc1ccccc1C)C(=S)Nc1ccccc1
InChIInChI=1S/C16H15NS2/c1-12-8-6-7-11-15(12)19-13(2)16(18)17-14-9-4-3-5-10-14/h3-11H,2H2,1H3,(H,17,18)
InChIKeyWPAZHIKOKAZHII-UHFFFAOYSA-N
MW285.44 g/mol
LogP5.04
Rot. Bonds4

About 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide

2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide (PubChem CID 154460605) has the molecular formula C16H15NS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide
PubChem CID154460605
Molecular FormulaC16H15NS2
Molecular Weight285.44 g/mol
Exact Mass285.06
IUPAC Name2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide
SMILESC=C(Sc1ccccc1C)C(=S)Nc1ccccc1
InChIInChI=1S/C16H15NS2/c1-12-8-6-7-11-15(12)19-13(2)16(18)17-14-9-4-3-5-10-14/h3-11H,2H2,1H3,(H,17,18)
InChIKeyWPAZHIKOKAZHII-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide (CID 154460605) is 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide is C=C(Sc1ccccc1C)C(=S)Nc1ccccc1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide?
The InChIKey is WPAZHIKOKAZHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS2/c1-12-8-6-7-11-15(12)19-13(2)16(18)17-14-9-4-3-5-10-14/h3-11H,2H2,1H3,(H,17,18).
What are the key properties of 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide?
2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide has a molecular weight of 285.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide is sourced from PubChem (CID 154460605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).