2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate

C13H20N2OS — CID 36521491

IUPAC2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C13H20N2OS/c1-9(2)12-5-4-11(8-10(12)3)16-6-7-17-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H3,14,15)
InChIKeyZNLADLGCKSNQME-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.12
Rot. Bonds5

About 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate

2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate (PubChem CID 36521491) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate
PubChem CID36521491
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C13H20N2OS/c1-9(2)12-5-4-11(8-10(12)3)16-6-7-17-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H3,14,15)
InChIKeyZNLADLGCKSNQME-UHFFFAOYSA-N
XLogP3.12
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060725
2-(3,5-dimethylphenoxy)ethyl carbamimidothioate
CID 36522087
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
4-[2-(2-methoxyethylsulfanyl)ethoxy]-2-methyl-1-propan-2-ylbenzene
CID 112815261
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 22680521
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,3-thiazol-2-amine
CID 43249759
2-[2-hydroxyethyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]ethanol
CID 60686361
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 9159080
(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
CID 166310179
N'-methyl-N'-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]ethane-1,2-diamine
CID 62688459

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate (CID 36521491) is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate is [H]/N=C(\N)SCCOc1ccc(C(C)C)c(C)c1.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate?
The InChIKey is ZNLADLGCKSNQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(2)12-5-4-11(8-10(12)3)16-6-7-17-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H3,14,15).
What are the key properties of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate?
2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate has a molecular weight of 252.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate is sourced from PubChem (CID 36521491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).