methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate

C13H16BrN3O4S — CID 3251592

IUPACmethyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)OC)c(Br)c1
InChIInChI=1S/C13H16BrN3O4S/c1-3-8-4-5-10(9(14)6-8)21-7-11(18)15-12(22)16-17-13(19)20-2/h4-6H,3,7H2,1-2H3,(H,17,19)(H2,15,16,18,22)
InChIKeyISHZBWBXAIYYCV-UHFFFAOYSA-N
MW390.26 g/mol
LogP1.65
Rot. Bonds4

About methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate

methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate (PubChem CID 3251592) has the molecular formula C13H16BrN3O4S and a molecular weight of 390.26 g/mol. Its IUPAC name is methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
PubChem CID3251592
Molecular FormulaC13H16BrN3O4S
Molecular Weight390.26 g/mol
Exact Mass389.00
IUPAC Namemethyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)OC)c(Br)c1
InChIInChI=1S/C13H16BrN3O4S/c1-3-8-4-5-10(9(14)6-8)21-7-11(18)15-12(22)16-17-13(19)20-2/h4-6H,3,7H2,1-2H3,(H,17,19)(H2,15,16,18,22)
InChIKeyISHZBWBXAIYYCV-UHFFFAOYSA-N
XLogP1.65
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
CID 3255660
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
CID 54786938
N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015265
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3363683
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 965908
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142873
(E)-N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6296824
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5192439

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate?
The IUPAC name of methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate (CID 3251592) is methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate.
What is the SMILES notation for methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate?
The canonical SMILES for methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate is CCc1ccc(OCC(=O)NC(=S)NNC(=O)OC)c(Br)c1.
What is the InChIKey of methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate?
The InChIKey is ISHZBWBXAIYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4S/c1-3-8-4-5-10(9(14)6-8)21-7-11(18)15-12(22)16-17-13(19)20-2/h4-6H,3,7H2,1-2H3,(H,17,19)(H2,15,16,18,22).
What are the key properties of methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate?
methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate has a molecular weight of 390.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate is sourced from PubChem (CID 3251592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).