N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide

C18H24BrN3O3S — CID 54786938

IUPACN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)CC2CCCC2)c(Br)c1
InChIInChI=1S/C18H24BrN3O3S/c1-2-12-7-8-15(14(19)9-12)25-11-17(24)21-22-18(26)20-16(23)10-13-5-3-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeyKFGNUPFGUOPNIK-UHFFFAOYSA-N
MW442.38 g/mol
LogP2.99
Rot. Bonds6

About N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide (PubChem CID 54786938) has the molecular formula C18H24BrN3O3S and a molecular weight of 442.38 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
PubChem CID54786938
Molecular FormulaC18H24BrN3O3S
Molecular Weight442.38 g/mol
Exact Mass441.07
IUPAC NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)CC2CCCC2)c(Br)c1
InChIInChI=1S/C18H24BrN3O3S/c1-2-12-7-8-15(14(19)9-12)25-11-17(24)21-22-18(26)20-16(23)10-13-5-3-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeyKFGNUPFGUOPNIK-UHFFFAOYSA-N
XLogP2.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
CID 3251592
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927256
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
CID 3255660
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3363683
(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
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142873
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide?
The IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide (CID 54786938) is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide?
The canonical SMILES for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)CC2CCCC2)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide?
The InChIKey is KFGNUPFGUOPNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3S/c1-2-12-7-8-15(14(19)9-12)25-11-17(24)21-22-18(26)20-16(23)10-13-5-3-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide?
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide has a molecular weight of 442.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide is sourced from PubChem (CID 54786938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).