N-methyl-N-phenylethanethioamide

C9H11NS — CID 3704049

IUPACN-methyl-N-phenylethanethioamide
SMILESCC(=S)N(C)c1ccccc1
InChIInChI=1S/C9H11NS/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyPXPDFFJWBRUIQH-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.47
Rot. Bonds1

About N-methyl-N-phenylethanethioamide

N-methyl-N-phenylethanethioamide (PubChem CID 3704049) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is N-methyl-N-phenylethanethioamide.

Molecular Properties

Compound NameN-methyl-N-phenylethanethioamide
PubChem CID3704049
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC NameN-methyl-N-phenylethanethioamide
SMILESCC(=S)N(C)c1ccccc1
InChIInChI=1S/C9H11NS/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyPXPDFFJWBRUIQH-UHFFFAOYSA-N
XLogP2.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-N-phenylethanethioamide?
The IUPAC name of N-methyl-N-phenylethanethioamide (CID 3704049) is N-methyl-N-phenylethanethioamide.
What is the SMILES notation for N-methyl-N-phenylethanethioamide?
The canonical SMILES for N-methyl-N-phenylethanethioamide is CC(=S)N(C)c1ccccc1.
What is the InChIKey of N-methyl-N-phenylethanethioamide?
The InChIKey is PXPDFFJWBRUIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of N-methyl-N-phenylethanethioamide?
N-methyl-N-phenylethanethioamide has a molecular weight of 165.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenylethanethioamide is sourced from PubChem (CID 3704049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).