N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide

C14H21NS — CID 12606841

IUPACN,2,2-trimethyl-N-(2-phenylethyl)propanethioamide
SMILESCN(CCc1ccccc1)C(=S)C(C)(C)C
InChIInChI=1S/C14H21NS/c1-14(2,3)13(16)15(4)11-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyPMVMZFSDNZXHDD-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.53
Rot. Bonds3

About N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide

N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide (PubChem CID 12606841) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide.

Molecular Properties

Compound NameN,2,2-trimethyl-N-(2-phenylethyl)propanethioamide
PubChem CID12606841
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN,2,2-trimethyl-N-(2-phenylethyl)propanethioamide
SMILESCN(CCc1ccccc1)C(=S)C(C)(C)C
InChIInChI=1S/C14H21NS/c1-14(2,3)13(16)15(4)11-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyPMVMZFSDNZXHDD-UHFFFAOYSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.53
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,2,2-trimethyl-N-(2-phenylethyl)propanethioamide?
The IUPAC name of N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide (CID 12606841) is N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide.
What is the SMILES notation for N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide?
The canonical SMILES for N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide is CN(CCc1ccccc1)C(=S)C(C)(C)C.
What is the InChIKey of N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide?
The InChIKey is PMVMZFSDNZXHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-14(2,3)13(16)15(4)11-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide?
N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide has a molecular weight of 235.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide is sourced from PubChem (CID 12606841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).