(2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate

C14H20N2OS — CID 146271700

IUPAC(2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate
SMILESCC(=O)C(C)(C)S/C(N)=N/CCc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-11(17)14(2,3)18-13(15)16-10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,15,16)
InChIKeyBLFRCLHAMVTJGJ-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.64
Rot. Bonds5

About (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate

(2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate (PubChem CID 146271700) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Name(2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate
PubChem CID146271700
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate
SMILESCC(=O)C(C)(C)S/C(N)=N/CCc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-11(17)14(2,3)18-13(15)16-10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,15,16)
InChIKeyBLFRCLHAMVTJGJ-UHFFFAOYSA-N
XLogP2.64
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
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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Related Compounds

benzhydryl N'-(2-phenylethyl)carbamimidothioate
CID 8775421
acetamide;propylbenzene
CID 142238516
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111027913
1-acetamido-2-[N'-(2-phenylethyl)carbamimidoyl]guanidine
CID 123315426
N'-(2-phenylethyl)carbamimidoselenoic acid;hydrobromide
CID 173065239
2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
CID 81228478
1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403
1-amino-2-(2-phenylethyl)guanidine;hydroiodide
CID 158954374
S-(2-phenylethyl) 2-bromo-2-methylpropanethioate
CID 71421981
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate?
The IUPAC name of (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate (CID 146271700) is (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate is CC(=O)C(C)(C)S/C(N)=N/CCc1ccccc1.
What is the InChIKey of (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate?
The InChIKey is BLFRCLHAMVTJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-11(17)14(2,3)18-13(15)16-10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,15,16).
What are the key properties of (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate?
(2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate has a molecular weight of 264.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxobutan-2-yl) N'-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 146271700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).