ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate

C12H18N2S — CID 10537022

IUPACethyl N'-(2-propan-2-ylphenyl)carbamimidothioate
SMILESCCS/C(N)=N\c1ccccc1C(C)C
InChIInChI=1S/C12H18N2S/c1-4-15-12(13)14-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3,(H2,13,14)
InChIKeyCYTGYYHWIKQBLO-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.51
Rot. Bonds3

About ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate

ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate (PubChem CID 10537022) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-(2-propan-2-ylphenyl)carbamimidothioate
PubChem CID10537022
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Nameethyl N'-(2-propan-2-ylphenyl)carbamimidothioate
SMILESCCS/C(N)=N\c1ccccc1C(C)C
InChIInChI=1S/C12H18N2S/c1-4-15-12(13)14-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3,(H2,13,14)
InChIKeyCYTGYYHWIKQBLO-UHFFFAOYSA-N
XLogP3.51
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-(2-propan-2-ylphenyl)propanimidamide
CID 63174482
N'-(2-propan-2-ylphenyl)benzenecarboximidamide
CID 55160347
ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride
CID 45260371
2-N,3-N-bis(2-propan-2-ylphenyl)butane-2,3-diimine;carbanide;nickel(2+)
CID 59919412
1-methyl-1-naphthalen-1-yl-2-(2-propan-2-ylphenyl)guanidine;hydrochloride
CID 19063251
1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine
CID 175119125
2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
CID 174893265
ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate
CID 174441540
N-(2-butan-2-ylphenyl)pentan-2-imine
CID 177056586
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361
N'-hydroxy-2-propan-2-ylbenzenecarboximidamide
CID 83386252
[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate
CID 77061136

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate?
The IUPAC name of ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate (CID 10537022) is ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate.
What is the SMILES notation for ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate?
The canonical SMILES for ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate is CCS/C(N)=N\c1ccccc1C(C)C.
What is the InChIKey of ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate?
The InChIKey is CYTGYYHWIKQBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-15-12(13)14-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3,(H2,13,14).
What are the key properties of ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate?
ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate has a molecular weight of 222.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate is sourced from PubChem (CID 10537022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).