[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate

C12H18N4OS — CID 77061136

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate
SMILESCC(C)c1ccccc1NC(=O)CSC(N)=NN
InChIInChI=1S/C12H18N4OS/c1-8(2)9-5-3-4-6-10(9)15-11(17)7-18-12(13)16-14/h3-6,8H,7,14H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyCWAFAIRODQULOU-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.67
Rot. Bonds4

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate (PubChem CID 77061136) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate
PubChem CID77061136
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate
SMILESCC(C)c1ccccc1NC(=O)CSC(N)=NN
InChIInChI=1S/C12H18N4OS/c1-8(2)9-5-3-4-6-10(9)15-11(17)7-18-12(13)16-14/h3-6,8H,7,14H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyCWAFAIRODQULOU-UHFFFAOYSA-N
XLogP1.67
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061102
2-nitroso-N-(2-propan-2-ylphenyl)acetamide
CID 91475814
N-(2-propan-2-ylphenyl)propanamide
CID 723442
2-iodo-N-(2-propan-2-ylphenyl)acetamide
CID 4198881
3-amino-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 71828995
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 66103390
2-butylsulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 112781301
2-(2,5-dichlorophenyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 7870586
1-N,2-N,3-N,4-N-tetrakis(2-propan-2-ylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992289
2-(4-chlorophenyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 802169
4-amino-3-methyl-N-(2-propan-2-ylphenyl)butanamide
CID 81071847
4-amino-N-(2-propan-2-ylphenyl)pentanamide;hydrochloride
CID 120558713

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate (CID 77061136) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate is CC(C)c1ccccc1NC(=O)CSC(N)=NN.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate?
The InChIKey is CWAFAIRODQULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8(2)9-5-3-4-6-10(9)15-11(17)7-18-12(13)16-14/h3-6,8H,7,14H2,1-2H3,(H2,13,16)(H,15,17).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate has a molecular weight of 266.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77061136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).