2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate

C13H21N3OS — CID 77060725

IUPAC2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate
SMILESCc1cc(OCCSC(N)=NN)ccc1C(C)C
InChIInChI=1S/C13H21N3OS/c1-9(2)12-5-4-11(8-10(12)3)17-6-7-18-13(14)16-15/h4-5,8-9H,6-7,15H2,1-3H3,(H2,14,16)
InChIKeyLFBFQBAJQLCWPB-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.42
Rot. Bonds5

About 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate

2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate (PubChem CID 77060725) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate
PubChem CID77060725
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate
SMILESCc1cc(OCCSC(N)=NN)ccc1C(C)C
InChIInChI=1S/C13H21N3OS/c1-9(2)12-5-4-11(8-10(12)3)17-6-7-18-13(14)16-15/h4-5,8-9H,6-7,15H2,1-3H3,(H2,14,16)
InChIKeyLFBFQBAJQLCWPB-UHFFFAOYSA-N
XLogP2.42
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate
CID 36521491
4-[2-(2-methoxyethylsulfanyl)ethoxy]-2-methyl-1-propan-2-ylbenzene
CID 112815261
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 22680521
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate (CID 77060725) is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate is Cc1cc(OCCSC(N)=NN)ccc1C(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate?
The InChIKey is LFBFQBAJQLCWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9(2)12-5-4-11(8-10(12)3)17-6-7-18-13(14)16-15/h4-5,8-9H,6-7,15H2,1-3H3,(H2,14,16).
What are the key properties of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate?
2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate has a molecular weight of 267.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).