2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium

C15H25N4O2S+ — CID 8768000

IUPAC2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NCC[NH+](C)C
InChIInChI=1S/C15H24N4O2S/c1-11-6-5-7-12(2)14(11)21-10-13(20)17-18-15(22)16-8-9-19(3)4/h5-7H,8-10H2,1-4H3,(H,17,20)(H2,16,18,22)/p+1
InChIKeyZSTVTLVNCOOCCO-UHFFFAOYSA-O
MW325.46 g/mol
LogP-0.68
Rot. Bonds6

About 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium

2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium (PubChem CID 8768000) has the molecular formula C15H25N4O2S+ and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium
PubChem CID8768000
Molecular FormulaC15H25N4O2S+
Molecular Weight325.46 g/mol
Exact Mass325.17
IUPAC Name2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NCC[NH+](C)C
InChIInChI=1S/C15H24N4O2S/c1-11-6-5-7-12(2)14(11)21-10-13(20)17-18-15(22)16-8-9-19(3)4/h5-7H,8-10H2,1-4H3,(H,17,20)(H2,16,18,22)/p+1
InChIKeyZSTVTLVNCOOCCO-UHFFFAOYSA-O
XLogP-0.68
TPSA66.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea
CID 8768001
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4506058
2-[[(2,6-dimethylphenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 8616850
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
2-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4503699
2-(2,6-dimethylphenoxy)-N-[1,1,2,2-tetradeuterio-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 171381792
N-(3-acetamidopropyl)-2-(2,6-dimethylphenoxy)acetamide
CID 38448955
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
CID 4506057
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium (CID 8768000) is 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium is Cc1cccc(C)c1OCC(=O)NNC(=S)NCC[NH+](C)C.
What is the InChIKey of 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is ZSTVTLVNCOOCCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N4O2S/c1-11-6-5-7-12(2)14(11)21-10-13(20)17-18-15(22)16-8-9-19(3)4/h5-7H,8-10H2,1-4H3,(H,17,20)(H2,16,18,22)/p+1.
What are the key properties of 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium?
2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 325.46 g/mol, XLogP of -0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8768000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).